## COMPUTATIONAL PHYSICS AND COMPLEX SYSTEMS (CPCS)

We solve problems in physics via state-of-art numerical computing.

We develope new methods and softwares for the simulation of quantum system up to billion atoms.

We study the electronic, transport, optical and plasmonic properties of various complex quantum systems.

We welcome undergraduate and graduate students with different backgrounds to join our research group.

### Recent Highlights

Openings for Postdoc positions, click for more details.

Access the Simlulation Package TBPLaS @ www.tbplas.net.

* Observation of Rydberg moire excitons,* Science 380, 1367 (2023).

* Direct growth of single-chiral-angle tungsten disulfide nanotubes using gold nanoparticle catalysts,* Nature Materials (2023).

* A Time-Dependent Random State Approach for Large-scale Density Functional Calculations,* Chin. Phys. Lett. 40, 027101 (2023) (Express Letter).

* TBPLaS: A Tight-binding Package for Large-scale Simulation,* Comp. Phys. Comm. 285, 108632 (2023).

* Polarization-dependent selection rules and optical spectrum atlas of twisted bilayer graphene quantum dots* , Phys. Rev. X 12, 021055 (2022)

* Ultrathin ferrite nanosheets for room-temperature two-dimensional magnetic semiconductors*, Nature Communications 13, 5241 (2022).

* Tailoring Dirac fermions by in-situ tunable high-order moire pattern in graphene-monolayer xenon heterostructure*, Phys. Rev. Lett. 129, 176402 (2022).

* Realizing One-dimensional Metallic States in Graphene via Periodically Coupled Zeroth Pseudo-Landau Levels*, Phys. Rev. Lett. 129, 056803 (2022).

* An accurate description of the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures* , npj Computational Materials 8, 73 (2022).

* Revealing the Competition between Defect-Trapped Exciton and Band-Edge Exciton Photoluminescence in Monolayer Hexagonal WS2* , Advanced Optical Materials, 2101971 (2022).

* General synthesis of 2D rare-earth oxides single crystals with tailorable facet * , National Science Review, nwab153 (2021).

* Identification of twist-angle-dependent excitons in WS2/WSe2 heterobilayers * , National Science Review, nwab135 (2021).

* Lattice relaxation, mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene * , SCIENCE CHINA Physics, Mechanics & Astronomy 64, 267811 (2021).

* Limits on gas impermeability of graphene * , Nature 579, 229 (2020).

* Electronic correlations in nodal-line semimetals * , Nature Physics 16, 636 (2020).

* Large-area, periodic, and tunable intrinsic pseudo-magnetic fields in low-angle twisted bilayer graphene * , Nature Communications 11, 371 (2020).

* Type-II Lateral Heterostructures of Monolayer Halide Double Perovskites for Optoelectronic Applications * , ACS Energy Lett. 5, 2275 (2020).

* Hall conductivity of Sierpinski carpet * , Phys. Rev. B 101, 045413 (2020).

* A new world recorder of the largest simulated universal quantum computer: 48 qubits *, Comp. Phys. Comm. 237, 47 (2019).

* Dodecagonal bilayer graphene quasicrystal and its approximants* , NPJ Computational Materials 5, 122 (2019).

* Effect of mechanical strain on the optical properties of nodal-line semimetal ZrSiS* , Adv. Electron. Mater. 1900860 (2019).

* Large out-of-plane piezoelectricity of oxygen functionalized MXenes for ultrathin piezoelectric cantilevers and diaphragms* , Nano Energy 65, 104058 (2019).

* Tuning 2D hyperbolic plasmons in black phosphorus* , Phys. Rev. Applied 12, 014011 (2019).

* Interplay between in-plane and flexural phonons in electronic transport of two-dimensional semiconductors* , Phys. Rev. B 100, 075417 (2019).

* Power-law energy level-spacing distributions in fractals* , Phys. Rev. B 99, 075402 (2019).

* Tuning Band Gap and Work Function Modulations in Monolayer hBN/Cu(111) Heterostructures with Moire Patterns* , ACS Nano (2018).

* Electronic and mechanical properties of few-layer borophene* , Phys. Rev. B. 98, 054104 (2018).

## TBPM: Simulation of Multimillion-To-Billion Atoms within Tight-binding Approximation

The newly developed tight-binding propagation methods (TBPM) are based on the wave propagation of electron according to the time-dependent Schrödinger equation, and applied in the calculations of the following subjects:

Electronic properties: density of states, local density of states, Landau levels, quasieigenstates;

Transport properties: electronic conductivity, diffusion coefficients, mean free path, localization length, carrier velocity and mobility, tunneling probability;

Optical properties: optical conductivity, light transmittance and absorbance;

Screening properties: polarization function, response function, dielectric function, energy loss function, plasmon life time, plasmon damping rate;

The computational effort increases only linearly with the system size, and it is possible to calculate systems up to billions of atoms without any diagonalization.
The details about the numerical methods are described in Phys. Rev. B. 82, 115448 (2010), Phys. Rev. B 84, 035439 (2011), Phys. Rev. B 91, 045420 (2015), Nature Communications 11, 371 (2020), and Comp. Phys. Comm. 285, 108632 (2023)..

## DFPM: Simulation of Multimillion Atoms within Density Functional Theory

The newly developed density functional propagation method (DFPM) is a fully self-consistent first-principle calculation method based on the density functional theory without any diagonalization.
Different from the traditional Kohn-Sham method, the real-space distribution of electron
density in DFPM is obtained from the Hamiltonian without any diagonalization.
The memory cost and computational time are linearly dependent on the system size.
It is possible to perform self-consistent density functional theory calculations
with millions of atoms on computers with moderate hardware.
The details about the numerical methods are described in * A Time-Dependent Random State Approach for Large-scale Density Functional Calculations,* Chin. Phys. Lett. 40, 027101 (2023) (Express Letter).

### Low-dimensional Quantum Systems

Low-dimensional Quantum Systems, such as two-dimensional (2D) materials, nanotubes (1D) and quantum dots (0D), are different from conventional three-dimensional (3D) materials due to the reduced-dimensionality. They have many interesting physical properties and are believed to be essential for the development of new electronic and photonic devices in the future. A deep understanding of the novel properties of low-dimensional quantum systems is carried out theoretically and numerically, with strong collaborations with experimental groups world widely. Combinations of different theoretical approaches, including first-principles calculations, tight-binding approximation, molecular dynamics simulations, and many other state-of-art numerical methods, have been implemented in the study of these systems.

### Moire Superlattice

When two periodic lattices are stacked on top of each other with a relative twist or a mismatched lattice constant, they can form a superlattice with the so-called Moire pattern. Experimentally, the Moire superlattice has been realized by stacking two-dimensional crystals together, including graphene, hexagonal boron nitride, molybdenum disulfide and many others. The stacking of a Moire superlattice with a third layer may create even larger (quasi)periodical structures, the super superlattice. Exciting new physics emerges on Moire superlattices, including flat bands, Mott insulators, unconventional superconductors, and new topological phases. The main difficulty in the theoretical study of Moire superlattice lies in the fact that the supercell usually contains too many atoms, which are beyond the direct calculations using either DFT or TB models, especially when considering accurate atomic structures, including relaxation effects due to the interaction between the layers. Our strategy to treat the superlattice is to build an exact tight-binding model from the atomic structure, either obtained from the experiments or molecular dynamics simulations and then apply TBPM to study its properties numerically. Examples of our strategy can be found in the following examples. If you wanto study a large superlattice within the tight-binding approximation, you may use our homemade simulation package TBPLaS to hand over these complex quantum systems.

### Fractals

The recent progress in the design and fabrication of nanoscale materials makes it possible to create electrons moving in complex geometries such as fractals experimentally. Fractals are self-similar structures at all length scales with a non-integer dimension. The lack of translational invariance makes fractals quite different from periodic crystals since Bloch's theory does not hold anymore. We study theoretically and numerically to understand the quantum mechanics of electrons roaming in spaces with a fractional dimension.

### Quasicrystal

A quasicrystal has a quasiperiodic structure that is ordered but not periodic. It lacks translational symmetry but presents rotational symmetries. Since the original discovery by Dan Shechtman in 1982, hundreds of quasicrystals have been reported and confirmed, most often in aluminium alloys. Our recent theoretical investigation of quasicrystals mainly focuses on dodecagonal quasicrystals which have been fabricated recently in twisted bilayer graphene. Interlayer hybridization in quasicrystal leads to rich physics which are not presented in periodic crystals with translation symmetry.

### Quantum Spin Systems and Quantum Computation

The manner in which a quantum system becomes effectively classical is of great importance for the foundations of quantum physics. It has become increasingly clear that the symptoms of classicality of quantum systems can be induced by their environments. Over the past years, we used a toy model to explore decoherence and thermalization of quantum spin systems. We demonstrate that a classic state such as canonical ensemble is reachable via pure quantum dynamics. An extension of the modeling of quantum spin systems lead to the simulation of quantum computers, in which the logical operations of the quantum computation are constructed by a quantum spin system with specified Hamiltonian. This is a very efficient way to simulate the quantum computers, although the number of the qubits that can be simulated is limited by the memory of the machine, it still provides a theoretical tool to investigate the properties of quantum computers in a real device considering the effects of the environments and/or possible noises due internal or external sources.

## TBPLaS: Tight-binding Package for Large-scale Simulation

TBPLaS is an open-source package for building and solving tight-binding models, with emphasis on handling large systems.
Thanks to the utilization of tight-binding propagation method (TBPM), sparse matrices, C/FORTRAN extensions, and hybrid OpenMP+MPI parallelization,
TBPLaS is capable of solving models with billions of orbitals on computers with moderate hardware.
TBPLaS can be applied to (1) models with arbitrary shape and boundary conditions, (2) defects, impurities and disorders, (3) hetero-structures, quasicrystal, fractals, (4) 1D, 2D and 3D structures. The implemented numerical methods include:

Exact-diagonalization: Band structure, density of states (DOS), wave functions, Lindhard functions;

Recursive Green's function method: Local density of states (LDOS);

Tight-binding propagation method (TBPM): DOS, LDOS and carrier density; Optical (AC) conductivity and absorption spectrum; Electrical (DC) conductivity and time-dependent diffusion coefficient, carrier velocity, mobility, elastic mean free path, Anderson localization length; Polarization function, response function, dielectric function, energy loss function, plasmon dispersion, plasmon lifetime and damping rate; Quasi-eigenstate and realspace charge density;

Kernel polynomial method: Electrical (DC) and Hall Conductivity.

### More information about TBPLaS is avaiable at http://www.tbplas.net.

## Publications

**Total number of publications: 129 (First/Corresponding author: 87).**

**Including:**

*1 Nature, 2 Science, 1 Nature Materials, 1 Nature Physics, 1 PNAS, 2 Nature Commun., 2 National Science Review, 1 Phys. Rev. X, 6 Phys. Rev. Lett., 54 Phys. Rev. B, 7 Phys. Rev. A/Materials/Applied, 2 Comp. Phys. Comm., 6 ACS Nano, 1 ACS Energy Lett., 1 Nano Energy, 1 Nano Lett..*
134. ** Random Green's function method for large-scale electronic structure calculation **

M. Tang, C. Liu, A. Zhang, Q. Zhang, S. Yuan, Y. Ke, arXiv:2311.18161 (2023)

133. ** Spin-polarized correlated insulator in monolayer MoTe2-x **

Z. Pan, W. Xiong, J. Dai, Y. Wang, T. Jian, X. Cui, J. Deng, X. Lin, Z. Cheng, Y. Bai, C. Zhu, D. Huo, G. Li, M. Feng, J. He, W. Ji*, S. Yuan*, F. Wu*, C. Zhang*, H. Gao, arXiv:2307.06001 (2023)

132. ** Tuning the flat bands by the interlayer interaction, spin-orbital coupling and electric field in twisted homotrilayer MoS2 **

Y. Li, Z. Zhan*, S. Yuan*, arXiv:2309.03089 (2023)

131. ** Direct growth of single-chiral-angle tungsten disulfide nanotubes using gold nanoparticle catalysts **

Q. An*, W. Xiong, F. Hu, Y. Yu, P. Lv, S. Hu, X. Gan, X. He, J. Zhao, S. Yuan*, Nature Materials (2023)

130. ** Observation of Rydberg moire excitons **

Q. Hu, Z. Zhan, H. Cui, Y. Zhang, F. Jin, X. Zhao, M. Zhang, Z. Wang, Q. Zhang, K. Watanabe, T. Taniguchi, X. Cao, W. Liu, F. Wu, S. Yuan*, Y. Xu*, Science 380, 1367 (2023)

129. ** Proton and molecular permeation through the basal plane of monolayer graphene oxide **

Z. F. Wu, P. Z. Sun, O. J. Wahab, Y. T. Tan, D. Barry, D. Periyanagounder, P. B. Pillai, Q. Dai, W. Q. Xiong, L. F. Vega, K. Lulla, S. J. Yuan, R. R. Nair, E. Daviddi, P. R. Unwin, A. K. Geim, M. Lozada-Hidalgo, Nature Communications 14, 7756 (2023)

128. ** Origin of the magic angle in twisted bilayer graphene from hybridization of valence and conduction bands **

G. Yu, Y. Wang*, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 108, 045138 (2023).

127. ** Enhanced hydrogen-gas permeation through rippled graphene **

W. Xiong, W. Zhou, P. Sun*, S. Yuan*, Phys. Rev. B 108, 045408 (2023).

126. ** Charge fluctuations, phonons and superconductivity in multilayer graphene **

Z. Li, X. Kuang, A. Jimeno-Pozo, H. Sainz-Cruz, Z. Zhan, S. Yuan, F. Guinea, Phys. Rev. B 108, 045404 (2023)

125. ** Hollow sphere of heterojunction (NiCu) S/NC as advanced anode for sodium-ion battery **

H. Chen, P. Lv, P. Tian, S. Cao, S. Yuan, Q. Liu, Journal of Energy Chemistry 82, 248 (2023),

124. ** Unexpected catalytic activity of nanorippled graphene **

P. Sun, W. Q. Xiong, A. Bera, I. B. Timokhina, Z. Wu, A. Mishchenko, M. Sellers, B. Liue, H. M. Cheng, E. Janzen, J. H. Edgar, I. Grigorieva, S. J. Yuan, A. Geim, PNAS 120, e2300481120 (2023),

123. ** Real-Space Mapping of Local Subdegree Lattice Rotations in Low-Angle Twisted Bilayer Graphene **

Y. Ren, Z. Zhan, Y. Liu, C. Yan, S. Yuan, and L. He, Nano Lett. 23, 1836 (2023).

122. ** Bonding iron chalcogenides in a hierarchical structure for high-stability sodium storage **

H. Chen, P. Lv, Q. Liu, P. Tian, S. Cao, S. Yuan, Journal of Colloid and Interface Science 637, 251 (2023).

121. ** A Time-Dependent Random State Approach for Large-scale Density Functional Calculations **

W. Zhou, S. Yuan*, Chi. Phys. Lett. 40, 027101 (2023) (Express Letter).

120. ** Electronic properties of twisted bilayer graphene suspended and encapsulated with hexagonal boron nitride **

M. Long, Z. Zhan*, P. A. Pantaleon, J. Angel Silva-Guillen, F. Guinea, S. Yuan*, Phys. Rev. B 107, 115140 (2023).

119. ** TBPLaS: a Tight-Binding Package for Large-scale Simulation **

Y. Li, Z. Zhan, Y. Li, X. Kuang, and S. Yuan*, Comp. Phys. Comm. 285, 108632 (2023).

118. ** Commensurate and incommensurate double moire interference in twisted trilayer graphene **

H. Meng, Z. Zhan*, S. Yuan*, Phys. Rev. B 107, 035109 (2023).

117. ** Energy-level statistics in planar fractal tight-binding models **

Q. Yao, X. Yang, A. A. Iliasov, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 107, 115424 (2023)

116. ** Double resonant tunable second harmonic generation in two-dimensional layered materials through band nesting **

S. R. Biswas, J. Yu, Z. Wang, D. R. da Costa, C. Zhao, S. Yuan, T. Low, Phys. Rev. B 107, 115409 (2023).

115. ** Arsenic Monolayers Formed by Zero-Dimensional Tetrahedral Clusters and One-Dimensional Armchair Nanochains **

G. Liu, S. Xu, Y. Ma, X. Shao, W. Xiong, X. Wu, S. Zhang, C. Liao, C. Chen, X. Wang, S. Yuan, W. Zhang, J. Lu, H. Xu, K. Wang, and X. Xiao, ACS Nano 16, 17087 (2022).

114. ** Lattice relaxation and substrate effects of graphene moire superlattice ** (in Chinese)

Z. Zhan*, Y. Zhang. S. Yuan*, Acta Physica Sinica, 71, 187302 (2022).

113. ** Ultrathin ferrite nanosheets for room-temperature two-dimensional magnetic semiconductors **

R. Cheng, L. Yin, Y. Wen, B. Zhai, Y. Guo, Z. Zhang, W. Liao, W. Xiong, H. Wang, S. Yuan, J. Jiang, C. Liu, and J. He, Nature Communications 13, 5241 (2022).

112. ** Tailoring Dirac fermions by in-situ tunable high-order moire pattern in graphene-monolayer xenon heterostructure **

C. Wu, Q. Wan, C. Peng, S. Mo, R. Li, K. Zhao, Y. Guo, S. Yuan, F. Wu, C. Zhang, N. Xu, Phys. Rev. Lett. 129, 176402 (2022).

111. ** Realizing One-dimensional Metallic States in Graphene via Periodically Coupled Zeroth Pseudo-Landau Levels **

Y. Liu, Z. Zhan, Z. Wu, C. Yan, S. Yuan*, L. He*, Phys. Rev. Lett. 129, 056803 (2022).

110. ** Pressure-Induced Indirect-Direct Bandgap Transition of CsPbBr3 Single Crystal and Its Effect on Photoluminescence Quantum Yield **

J. Gong*, H. Zhong, C. Gao, J. Peng, X. Liu, Q. Lin, G. Fang, S. Yuan, Z. Zhang*, and X. Xiao*, Adv. Sci. 2201554 (2022)

109. ** An accurate description of the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures **

M. Long, P. A. Pantaleon, Z. Zhan*, F. Guinea, J. A. Silva-Guillen, S. Yuan*, npj Computational Materials 8, 73 (2022)

108. ** Electronic properties and quantum transport in functionalized graphene Sierpinski-carpet fractals **

X. Yang, W. Zhou, Q. Yao, P. Lv, Y. Wang*, S. Yuan*, Phys. Rev. B 105, 205433 (2022).

107. ** Compatibility relationships in van der Waals quasicrystals **

G. Yu, Y. Wang*, M. I. Katsnelson, H.Q. Lin, S. Yuan*, Phys. Rev. B 105, 075121 (2022).

106. ** Flat-band plasmons in twisted bilayer transition metal dichalcogenides: twist angle, relaxation and band cutoff effects **

X. Kuang, Z. Zhan*, S. Yuan*, Phys. Rev. B 105, 245415 (2022).

105. ** Polarization-dependent selection rules and optical spectrum atlas of twisted bilayer graphene quantum dots **

Y. Wang*, G. Yu, M. Rosner, M. I. Katsnelson, H.Q. Lin, S. Yuan*, Phys. Rev. X 12, 021055 (2022).

104. ** Effect of vertical strain and in-plane biaxial strain on type-II MoSi2N4/Cs3Bi2I9 van der Waals heterostructure **

C. Liu, Z. Wang, W. Xiong, H. Zhong*, S. Yuan*, J. Appl. Phys. 131, 163102 (2022).

103. ** Distribution of ripples in graphene membrane **

J. Yu, M. I. Katsnelson, T. Zhang, S. Yuan*, Phys. Rev. B 106, 045418 (2022).

102. ** Electronic properties of germanene on pristine and defective MoS2: A first-principles study **

P. Lv, J. A. Silva-Guillen*, A. N. Rudenko, S. Yuan*, Phys. Rev. B 105, 094111 (2022) .

101. ** Interlayer hybridization in graphene quasicrystal and other bilayer graphene systems **

G. Yu, Y. Wang*, M. I. Katsnelson, H.Q. Lin, S. Yuan*, Phys. Rev. B 105, 125403 (2022).

100. ** Revealing the Competition between Defect-Trapped Exciton and Band-Edge Exciton Photoluminescence in Monolayer Hexagonal WS2 **

K. Wu, H. Zhong, Q. Guo, J. Tang, Z. Yang, L. Qian, S. Yuan*, S. Zhang*, H. Xu, Advanced Optical Materials, 2101971 (2022).

99. ** Magic angle and plasmon mode engineering in twisted trilayer graphene with pressure **

Z. Wu, X. Kuang, Z. Zhan*, S. Yuan*, Phys. Rev. B 104, 205104 (2021).

98. ** Electronic properties and quasi-particle model of monolayer MoSi2N4 **

Z. Wang, X. Kuang, G. Yu, P. Zhao, H. Zhong*, S. Yuan*, Phys. Rev. B 104, 155110 (2021).

97. ** Structure-Composition-Property Relationships in Antiperovskite Nitrides **

H. Zhong, C. Feng, H. Wang, D. Han, G. Yu, W. Xiong, Y. Li, M. Yang, G. Tang*, S. Yuan*, ACS Applied Materials & Interfaces 13, 48516 (2021).

96. ** Native Atomic Defects Manipulation for Enhancing the Electronic Transport Properties of Epitaxial SnTe Films **

F. Hua, P. Lv, M Hong, S. Xie, M. Zhang, C. Zhang, W. Wang, Z. Wang, Y. Liu, Y. Yan, S. Yuan, W. Liu, and X. Tang, ACS Applied Materials & Interfaces 13, 56446 (2021).

95. ** Strain-Induced Bandgap Enhancement of InSe Ultrathin Films with Self-Formed Two-Dimensional Electron Gas **

Z. Zhang, Y. Yuan, W. Zhou, C. Chen, S. Yuan, H. Zeng, Y. Fu, W. Zhang, ACS Nano 15, 10700 (2021).

94. ** 2D GaN for Highly Reproducible Surface Enhanced Raman Scattering **

S. Zhao, H. Wang, L. Niu, W. Xiong, Y. Chen, M. Zeng, S. Yuan, L. Fu, Small, 2103442 (2021).

93. ** Lattice dynamics and topological surface phonon states in cuprous oxide Cu2O **

Z. Wang, W. Zhou, A. N. Rudenko*, S Yuan*, Phys. Rev. B 103, 195137 (2021).

92. ** General synthesis of 2D rare-earth oxides single crystals with tailorable facet **

L. Li, F. Lu, W. Xiong, Y. Ding, Y. Lu, Y. Xiao, X. Tong, Y. Wang, S. Jia, J. Wang, R. G. Mendes, M. H. Rummeli, S. Yuan, M. Zeng, L. Fu, National Science Review, nwab153 (2021).

91. ** Identification of twist-angle-dependent excitons in WS2/WSe2 heterobilayers **

K. Wu, H. Zhong, Q. Guo, J. Tang, J. Zhang, L. Qian, Z. Shi, C. Zhang, S. Yuan*, S. Zhang*, H. Xu*, National Science Review, nwab135 (2021).

90. ** Lattice relaxation, mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene **

Z. Wu, Z. Zhan*, S. Yuan*, SCIENCE CHINA Physics, Mechanics & Astronomy 64, 267811 (2021).

89. ** Metal-organic framework derived FeS/MoS2 composite as a high performance anode for sodium-ion batteries **

L. Fu, W. Xiong, Q. Liu*, S. Wan, C. Kang, G. Li, J. Chu, Y. Chen, S. Yuan*, Journal of Alloys and Compounds 869, 159348 (2021).

88. ** Collective excitations and flat-band plasmon in twisted bilayer graphene near the magic angle **

X. Kuang, Z. Zhan*, S. Yuan*, Phys. Rev. B 103, 115431 (2021).

87. ** Strain-induced semiconductor to metal transition in MA2Z4 bilayers **

H. Zhong, W. Xiong, P. Lv, J. Yu*, S. Yuan*, Phys. Rev. B 103, 085124 (2021).

86. ** Thermally-Driven Gold@ Poly (N-isopropylacrylamide) Core-Shell Nanotransporters for Molecular Extraction **

C. Zhang, F. Deng, W. Xiong, X. Wang, S. Yuan, T. Ding, Journal of Colloid and Interface Science 584, 789 (2021).

85. ** Limits on gas impermeability of graphene **

P. Sun, Q. Yang, W. Kuang, Y. V. Stebunov, W. Xiong, J. Yu, R. R. Nair, M. I. Katsnelson, S. Yuan*, I. V. Grigorieva, M. Lozada-Hidalgo, F. Wang, A. K. Geim*, Nature 579, 229 (2020) .

84. ** Electronic correlations in nodal-line semimetals **

Y. Shao, A. N. Rudenko, J. Hu, Z. Sun, Y. Zhu, S. Moon, A. J. Millis, S. Yuan, A. I. Lichtenstein, D. Smirnov, Z. Q. Mao, M. I. Katsnelson, D. N. Basov, Nature Physics 16, 636 (2020) .

83. ** Type-II Lateral Heterostructures of Monolayer Halide Double Perovskites for Optoelectronic Applications **

H. Zhong, M. Yang, G. Tang*, S. Yuan*, ACS Energy Lett. 5, 2275 (2020) .

82. ** Linearized spectral decimation in fractals **

A. A. Iliasov*, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 102, 075440 (2020).

81. ** Tunability of multiple ultraflat bands and effect of spin-orbit coupling in twisted bilayer transition metal dichalcogenides **

Z. Zhan, Y. Zhang, P. Lv, H. Zhong, G. Yu, F. Guinea, J. A. Silva-Guillen*, S. Yuan*, Phys. Rev. B 102, 241106(R) (2020).

80. ** Pressure and electric field dependence of quasicrystalline electronic states in 30 twisted bilayer graphene **

G. Yu, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 102, 045113 (2020).

79. ** Confined Electrons in Effective Plane Fractals **

X. Yang, W. Zhou, P. Zhao, S. Yuan*, Phys. Rev. B 102, 245425 (2020).

78. ** Electron-phonon interaction and zero-field charge carrier transport in nodal line semimetal ZrSiS **

A.N. Rudenko*, S. Yuan*, Phys. Rev. B 101, 115127 (2020).

77. ** Electronic structure of 30 twisted double bilayer graphene **

G. Yu, Z. Wu, Z. Zhan, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 102, 115123 (2020).

76. ** Electronic and optical properties of monolayer tin diselenide: The effect of doping, magnetic field, and defects **

H. Zhong, J. Yu, K. Huang, S. Yuan*, Phys. Rev. B 101, 125430 (2020).

75. ** Hall conductivity of Sierpinski carpet **

A. A. Iliasov*, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 101, 045413 (2020).

74. ** Tuning band gaps in twisted bilayer MoS2 **

Y. Zhang, Z. Zhan, F. Guinea, J. A. Silva-Guillen, S Yuan*, Phys. Rev. B 102, 235418 (2020).

73. ** Strain induced spin-splitting and half-metallicity in antiferromagnetic bilayer silicene under bending **

J. Shi, Y. Wang, X. Zhao, Y. Zhang, S. Yuan, S. Wei, D. Zhang, Phys. Chem. Chem. Phys. 22, 11567 (2020).

72. ** Electronic and Optical properties of monolayer transition metal dichalcogenides under field-effect doping **

P. Zhao, M. Rosner, M. I. Katsnelson, S. Yuan*, New J. Phys. 22, 083072 (2020).

71. ** Large-area, periodic, and tunable pseudo-magnetic fields in low-angle twisted bilayer graphene **

H. Shi, Z. Zhan, Z. Qi, K. Huang, E. van Veen, J. A. Silva-Guillen, R. Zhang, P. Li, K. Xie, H. Ji, M. I. Katsnelson, S. Yuan*, S. Qin*, Z. Zhang, Nat. Commun. 11, 371 (2020).

70. ** Effect of mechanical strain on the optical properties of nodal-line semimetal ZrSiS **

W. Zhou, A. N. Rudenko*, S. Yuan*, Adv. Electron. Mater. 6, 1900860 (2020).

69. ** Dodecagonal bilayer graphene quasicrystal and its approximants **

G. Yu, Z. Wu, Z. Zhan. M. I. Katsnelson, S. Yuan*, NPJ Computational Materials 5, 122 (2019).

68. ** Large out-of-plane piezoelectricity of oxygen functionalized MXenes for ultrathin piezoelectric cantilevers and diaphragms **

J. Tan, Y. Wang*, Z. Wang, X. He, Y. Liu, B. Wang,* M. I. Katsnelson, S. Yuan*, Nano Energy 65, 104058 (2019).

67. ** Growth and Raman Scattering Investigation of a New 2D MOX Material: YbOCl **

Y. Yao, Y. Zhang, W. Xiong, Z. Wang, M. G. Sendeku, N. Li, J. Wang, W. Huang, F. Wang, X. Zhan, S. Yuan, C. Jiang, C. Xia, J. He, Adv. Funct. Mater. 29, 1903017 (2019).

66. ** The mechanical, electronic and optical properties of two-dimensional transition metal chalcogenides MX2 and M2X3 (M = Ni, Pd; X = S, Se, Te) with hexagonal and orthorhombic structures **

W. Xiong, K. Huang, S. Yuan*, J. Mater. Chem. C, (2019).

65. ** How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin-Orbit Splitting, and Strain **

B. Schuler, J-H. Lee, C. Kastl, K. A. Cochrane, C. T. Chen, S. R. Abramson, S. Yuan, E. van Veen, R. Roldan, N. J Borys, R. J. Koch, S. Aloni, A. M. Schwartzberg, D. F. Ogletree, J. B. Neaton, and A. Weber-Bargioni, ACS Nano 13, 10520 (2019).

64. ** Effects of out-of-plane strains and electric fields on the electronic structures of graphene/MTe (M = Al, B) heterostructure **

D. Zhang, Y. Hu, H. Zhong, S. Yuan, C. Liu, Nanoscale 11, 13800 (2019) .

63. ** Interplay between in-plane and flexural phonons in electronic transport of two-dimensional semiconductors **

A.N. Rudenko*, A.V. Lugovskoi, A. Mauri, G. Yu, S. Yuan*, M.I. Katsnelson, Phys. Rev. B 100, 075417 (2019).

62. ** Intrinsic electron injection model for linear 2D materials: Full quantum Monte Carlo time-dependent simulation of graphene devices **

Z. Zhan, X. Kuang, E. Colomes, D. Pandey, S. Yuan, X. Oriols*, Phys. Rev. B 99, 155412 (2019).

61. ** Strain-tunable magnetic and electronic properties of monolayer CrI3 **

Z. Wu, J. Yu*, S. Yuan*, Phys. Chem. Chem. Phys. 21, 7750 (2019) .

60. ** Tuning 2D hyperbolic plasmons in black phosphorus **

E. van Veen, A. Nemilentsau, A. Kumar, R. Roldán, M. I. Katsnelson, T. Low, S. Yuan, Phys. Rev. Applied 12, 014011 (2019).

59. ** Power-law energy level-spacing distributions in fractals **

A. A. Iliasov*, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 99, 075402 (2019).

58. ** Massively parallel quantum computer simulator, eleven years later **

H. De Raedt, F. Jin, D. Willsch, M. Nocon, N. Yoshioka, N. Ito, S. Yuan*, K. Michielsen*, Comp. Phys. Comm. 237, 47 (2019).

57. ** Electronic structure of monolayer antimonene nanoribbons under out-of-plane and transverse bias **

E. van Veen, J. Yu, M. I. Katsnelson, R. Roldán, and S. Yuan*, Phys. Rev. Materials 2, 114011 (2018).

56. ** Anisotropic ultraviolet-plasmon dispersion in black phosphorus **

G. Nicotra, E. van Veen, L. Deretsis, L. Wang, J. Hu, Z. Mao, V. Fabio, C. Spinella, G. Chiarello, A. N. Rudenko, S. Yuan, A. Politano, Nanoscale 10, 21918 (2018).

55. ** Tunable half-metallicity and edge magnetism of H-saturated InSe nanoribbons **

W. Zhou, G. Yu, A. N. Rudenko, and S. Yuan*, Phys. Rev. Materials 2, 114001 (2018).

54. ** Plasmon Spectrum of Single Layer Antimonene **

G. Slotman, A. N. Rudenko, E. van Veen, M. I. Katsnelson, R. Roldán, and S. Yuan*, Phys. Rev. B 98, 155411 (2018) .

53. ** Tunable electronic and magneto-optical properties of monolayer arsenene: From GW0 approximation to large-scale tight-binding propagation simulations **

J. Yu*, M. I. Katsnelson, and S. Yuan*, Phys. Rev. B 98, 115117 (2018).

52. ** Tuning Band Gap and Work Function Modulations in Monolayer hBN/Cu(111) Heterostructures with Moire Patterns **

Q. Zhang, J. Yu, P. Ebert, C. Zhang, C. Pan, M. Chou, C. Shih*, C. Zeng*, and S. Yuan*, ACS Nano 12. 9355 (2018).

51. ** Electronic and mechanical properties of few-layer borophene **

H. Zhong, K. Huang, G. Yu, S. Yuan*, Phys. Rev. B 98, 054104 (2018).

50. ** Effective lattice Hamiltonian for monolayer tin disulphide: tailoring electronic structure with electric and magnetic fields **

J. Yu, E. van Veen, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 97, 245410 (2018).

49. ** Plasmon confinement in fractal quantum systems **

T. Westerhout, E. van Veen, M.I. Katsnelson, S. Yuan*, Phys. Rev. B. 97, 205434 (2018).

48. ** 2 p-insulator heterointerfaces: Creation of half-metallicity and anionogenic ferromagnetism via double exchange **

B. Zhang*, C. Cao, G. Li, F. Li, W. Ji, S. Zhang, M. Ren, H. Zhang, R. Zhang, Z. Zhong, Z. Yuan, S. Yuan*, G. Blake*, Phys. Rev. B 97, 165109 (2018).

47. ** Optical conductivity of a quantum electron gas in a Sierpinski carpet **

E. van Veen*, A. Tomadin, M. Polini, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 96, 235438 (2017).

46. ** Hyperhoneycomb boron nitride with anisotropic mechanical, electronic, and optical properties **

J. Yu, L. Qu, E. van Veen, M. I. Katsnelson, and S. Yuan*, Phys. Rev. Materials 1, 045001 (2017).

45. ** Spatially resolved electronic structure of twisted graphene **

Q. Yao, R. van Bremen, G. J. Slotman, L. Zhang, S. Haartsen, K. Sotthewes, P. Bampoulis, P. L. de Boeij, A. van Houselt, S. Yuan, and H. J.W. Zandvliet, Phys. Rev. B 95, 245116 (2017).

44. ** Effect of moire superlattice reconstruction in the electronic
excitation spectrum of graphene-metal heterostructures **

A. Politano*, G. J. Slotman, R. Roldán*, G. Chiarello, D. Campi, M. I. Katsnelson, and S. Yuan*, 2D Material 4, 021001 (2017) .

43. ** Quantum Hall effect and semiconductor-to-semimetal transition in biased black phosphorus **

S. Yuan*, E. van Veen, M. I. Katsnelson, and R. Roldán*, Phys. Rev. B 93, 245433 (2016).

42. ** Quantum transport in Sierpinski carpets ** * [Supplementary Material]*

E. van Veen, S. Yuan*, M. I. Katsnelson, M. Polini, and A. Tomadin, Phys. Rev. B 93, 115428 (2016).

41. ** Quantum Decoherence and Thermalization at Finite Temperature within the Canonical Thermal State Ensemble **

M. A. Novotny, F. Jin, S. Yuan, S. Miyashita, H. De Raedt, and K. Michielsen, Phys. Rev. A 93, 032110 (2016).

40. ** Spectroscopic metrics allow in-situ measurement of mean size and thickness of liquid-exfoliated graphene nanosheets **

C. Backes, K. Paton, D. Hanlon, S. Yuan, M. I. Katsnelson, J. Huston, R. Smith, D. McCloskey, J. Donegan, and J. N. Coleman, Nanoscale 8, 4311 (2016).

39. ** Production of Highly Monolayer Enriched Dispersions of Liquid-Exfoliated Nanosheets by Liquid Cascade Centrifugation ** * [Supplementary Material]*

C. Backes, B. M. Szydlowska, A. Harvey, S. Yuan, V. Vega-Mayoral, B. R. Davies, P.-L. Zhao, D. Hanlon, E. J. G. Santos, M. I. Katsnelson, W. J. Blau, C. Gadermaier, and J. N. Coleman, ACS Nano 10 (1), 1589 (2016).

38. ** Screening and plasmons in pure and disordered single- and bilayer black phosphorus **

F. Jin, R. Roldán*, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 92, 115440 (2015).

37. ** Effect of structural relaxation on the electronic structure of graphene on hexagonal boron nitride ** * [Supplementary Material]*

G.J. Slotman, M.M. van Wijk, P.-L. Zhao, A. Fasolino, M.I. Katsnelson, S. Yuan*, Phys. Rev. Lett. 115, 186801 (2015).

36. ** Toward a realistic description of multilayer black phosphorus: from GW approximation to large-scale tight-binding simulations **

A. N. Rudenko, S. Yuan, M. I. Katsnelson, Phys. Rev. B 92, 085419 (2015).

35. ** Fingerprints of Disorder Source in Graphene **

P. Zhao, S. Yuan*, M. I. Katsnelson, H. De Raedt, Phys. Rev. B 92, 045437 (2015).

34. ** Transport and Optical Properties of Single-and Bilayer Black Phosphorus with Defects **

S. Yuan*, A. N. Rudenko, M. I. Katsnelson, Phys. Rev. B 91, 115436 (2015).

33. ** Modeling Klein Tunnelling and Caustics of Electron Waves in Graphene **

R. Logemann, K. J. A. Reijnders, T. Tudorovskiy, M. I. Katsnelson, S. Yuan*, Phys. Rev. B 91, 045420 (2015).

32. ** Electronic Structure and Optical Properties of Partially and Fully Fluorinated Graphene ** * [Supplementary Material]*

S. Yuan*, M. Rosner, A. Schulz, T. O. Wehling, M. I. Katsnelson, Phys. Rev. Lett. 114, 047403 (2015).

31. ** Optical transmittance of multilayer graphene **

S. Zhu, S. Yuan and G. C. A. M. Janssen, Europhys. Lett. 108 17007 (2014), selected as Editor’s Choice.

30. ** Effect of point defects on the optical and transport properties of MoS2 and WS2 **

S. Yuan*, R. Roldán*, M. I. Katsnelson and F. Guinea, Phys. Rev. B 90, 041402(R) (2014).

29. ** Screening and collective modes in disordered graphene antidot lattices **

S. Yuan*, F. Jin, R. Roldán*, A.-P. Jauho, and M. I. Katsnelson, Phys. Rev. B 88, 195401 (2013).

28. ** Effects of structural and chemical disorders on the vis/UV spectra of carbonaceous interstellar grains **

R. J. Papoular, S. Yuan, R. Roldán, M. I. Katsnelson and R. Papoular, Mon. Not. R. Astron. Soc. 432, 2962 (2013).

27. ** Electronic Properties of Disordered Graphene Antidot Lattices **

S. Yuan*, R. Roldán*, A. P. Jauho and M. I. Katsnelson, Phys. Rev. B 87, 085430 (2013).

26. ** Quantum Decoherence Scaling with Bath Size: Importance of Dynamics, Connectivity, and Randomness **

F. Jin, K. Michielsen, M. Novotny, S. Miyashita, S. Yuan and H. De Raedt, Phys. Rev. A 87, 022117 (2013).

25. ** Magnetic and Transport Properties of Graphene Ribbons Terminated by Nanotubes **

M. A. Akhukov, S. Yuan*, A. Fasolino, M. I. Katsnelson, Electronic, New J. of Phys. 14, 123012 (2012).

24. ** Enhanced Screening in Chemically Functionalized Graphene **

S. Yuan*, T. O. Wehling*, A. I. Lichtenstein, and M. I. Katsnelson, Phys. Rev. Lett. 109, 156601 (2012).

23. ** Polarization of graphene in a strong magnetic field beyond the Dirac cone approximation **

S. Yuan*, R. Roldán, and M. I. Katsnelson, Solid State Commun. 152, 1446 (2012). (special issue on Exploring Graphene, Recent Research Advances)

22. ** Optical conductivity of disordered graphene beyond the Dirac cone approximation **

S. Yuan*, R. Roldán, H. De Raedt, and M. I. Katsnelson, Phys. Rev. B 84, 195418 (2011).

21. ** Landau Level Spectrum of ABA- and ABC-stacked Trilayer Graphene **

S. Yuan*, R. Roldán, and M. I. Katsnelson, Phys. Rev. B 84, 125455 (2011).

20. ** Excitation spectrum and high energy plasmons in single- and multi-layer graphene **

S. Yuan, R. Roldán, and M. I. Katsnelson, Phys. Rev. B 84, 035439 (2011).

19. ** Two-dimensional Mott-Hubbard electrons in an artificial honeycomb lattice ** * [Supplementary Material]*

A. Singha, M. Gibertini, B. Karmakar, S. Yuan, M. Polini, G. Vignale, M. I. Katsnelson, A. Pinczuk, L. N. Pfeiffer, K. W. West, and V. Pellegrini, Science 332, 1176 (2011).

18. ** Decoherence and Thermalization of Quantum Spin System **

S. Yuan*, J. Comp. Theor. Nanosci. 8, 889 (2011).

17. ** Approach to Equilibrium in Nano-scale Systems at Finite Temperature **

F. Jin, H. De Raedt, S. Yuan, M. I. Katsnelson, S. Miyashita, and K. Michielsen, J. Phys. Soc. Jpn. 79, 124005 (2010).

16. ** Computer simulation of Wheeler's delayed choice experiment **, in Computer Simulation Studies in Condensed-Matter Physics XXI

S. Zhao, S. Yuan, H. De Raedt, and K. Michielsen, Physics Procedia 6, 27 (2010).

15. ** Electronic Transport in Disordered Bilayer and Trilayer Graphene **

S. Yuan*, H. De Raedt, and M. I. Katsnelson, Phys. Rev. B 82, 235409 (2010).

14. ** Event-by-Event Simulation of a Quantum Eraser Experiment **

F. Jin, S. Zhao, S. Yuan, H. De Raedt, and K. Michielsen, J. Comp. Theor. Nanosci. 7, 1771 (2010).

13. ** Fluorographene: Two Dimensional Counterpart of Teflon ** * [Supplementary Material]*

R. R. Nair, W. C. Ren, R. Jalil, I. Riaz, V. G. Kravets, L. Britnell, P. Blake, F. Schedin, A. S. Mayorov, S. Yuan, M. I. Katsnelson, H. M. Cheng, W. Strupinski, L. G. Bulusheva, A. V. Okotrub, I. V. Grigorieva, A. N. Grigorenko, K. S. Novoselov, A. K. Geim, Small 6, 2877 (2010).

12. ** Modeling electronic structure and transport properties of graphene with resonant scattering centers **

S. Yuan*, H. De Raedt*, and M. I. Katsnelson*, Phys. Rev. B. 82, 115448 (2010), Editor’s Suggestion.

11. ** Resonant scattering by realistic impurities in graphene ** * [Supplementary Material]*

T. O. Wehling, S. Yuan, A. I. Lichtenstein, A. K. Geim and M. I. Katsnelson, Phys. Rev. Lett. 105, 056802 (2010).

10. ** Corpuscular model of two-beam interference and double-slit experiments with single photons **

F. Jin, S. Yuan, H. De Raedt, K. Michielsen, and Seiji Miyashita, J. Phys. Soc. Jpn. 79, 074401 (2010).

9. ** Coexistence of full which-path information and interference in Wheeler's delayed-choice experiment with photons **

K. Michielsen, S. Yuan, S. Zhao, F. Jin, and H. De Raedt, Physica E 42, 348 (2010).

8. ** Event-by-event simulation of quantum phenomena **

H. De Raedt, S. Zhao, S. Yuan, F. Jin, K. Michielsen, and S. Miyashita, Physica E 42, 298 (2010).

7. ** Origin of the Canonical Ensemble: Thermalization with Decoherence **

S. Yuan*, M. I. Katsnelson, and H. De Raedt, J. Phys. Soc. Jpn. 78, 094003 (2009).

6. ** Computer simulation of Wheeler's delayed choice experiment with photons **

S. Zhao, S. Yuan, H. De Raedt, and K. Michielsen, Europhys. Lett. 82, 40004 (2008).

5. ** Decoherence by a spin thermal bath: Role of spin-spin interactions and initial state of the bath **

S. Yuan, M. I. Katsnelson, and H. De Raedt, Phys. Rev. B 77, 184301 (2008).

4. ** Domain Wall Dynamics near a Quantum Critical Point **

S. Yuan, H. De Raedt, and S. Miyashita, Phys. Rev. B 75, 184305 (2007).

3. ** Evolution of a quantum spin system to its ground state: Role of entanglement and interaction symmetry **

S. Yuan*, M. I. Katsnelson*, and H. De Raedt*, Phys. Rev. A 75, 052109 (2007).

2. ** Quantum Dynamics of Spin Wave Propagation Through Domain Walls **

S. Yuan, H. De Raedt, and S. Miyashita, J. Phys. Soc. Jpn. 75, 084703 (2006).

1. ** Giant enhancement of quantum decoherence by frustrated environments **

S. Yuan, M. I. Katsnelson, and H. De Raedt, JETP Letters. 84, 99-103 (2006).

## Talks

75. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at Yunan University, Kunming, China, September 24, 2023.

74. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at Huawei Technologies Co. Ltd, Shenzhen, China, September 7, 2023.

73. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at Southern University of Science and Technology, Shenzhen, China, September 6, 2023.

72. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at CPC Fall Meeting 2023, Yinchuan, China, August 19, 2023.

71. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at Conference of Condensed Matter Physics 2023, Liyang, China, August 7, 2023.

70. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at Harbin Institute of Technology, Harbin, China, June 16, 2023.

69. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at the State Key Laboratory of Superlattices and Microstructures, Insitute of Semiconductors, Chinese Academic of Science, Beijing, China, June 15, 2023.

68. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at the AI for Science Institute, Beijing, China, June 14, 2023.

67. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at the Department of Physics, Beijing Normal University, Beijing, China, June 13, 2023.

66. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at the Department of Physics, Renmin University of China, Beijing, China, June 12, 2023.

65. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at Henan University, Zhenzhou, China, June 9, 2023.

64. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at Henan Normal University, Xinxiang, China, June 8, 2023.

63. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at the Institute of Physics, Chinese Academic of Science, Beijing, China, Apri 26, 2023.

62. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at the International Center for Quantum Materials, Peking University, Beijing, China, Apri 25, 2023.

61. * Large-Scale Computational Physics Methods based on Wave Propagation*,

invited talk at the State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing, China, Apri 4, 2023.

60. * Large-Scale Computational Physics Methods for Condensed Matter and their Applications*,

invited talk at the Shanghai Tech. University, Shanghai, China, March 17, 2023.

59. * Large-Scale Computational Physics Methods for Condensed Matter and their Applications*,

invited talk at the Key Laboratory of Computational Physical Sciences (Ministry of Education), Fudan University, Shanghai, China, March 16, 2023.

58. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at AI Lab, ByteDance, China, Feburary 16, 2023. (Online)

57. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at Innovation Academy for Precision Measurement Science and Technology, CAS, Wuhan, China, Feburary 9, 2023.

56. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at School of Physics, Shandong University, Jinan, China, November 22, 2022. (Online)

55. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at Department of Physics, Tsinghua University, Beijing, China, October 26, 2022. (Online)

54. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at Westlake University, Hangzhou, China, October 24, 2022.

53. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at School of Physics, Zhejiang University, Hangzhou, China, October 21, 2022.

52. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at Center for Joint Quantum Studies, Tianjing University, Tianjing, China, April 1, 2022.

51. * Large-Scale Modeling of Complex Quantum Systems and Applications in STM Imaing *,

invited talk at The 2021 National Electron Microscopy Annual Conference, Dongwan, China, October 14-18, 2021.

50. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan, China, July 19, 2021.

49. * Large-Scale Modeling of Two-dimensional Complex Quantum Systems*,

invited talk at The 2nd Young Scientist Gezhi Forum, Wuhan, China, April 16-18, 2021

48. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at Schoo of Physics, Huazhong University of Science and Technology, Wuhan, China, April 2, 2021

47. * Multiscale Modeling of Complex Quantum Systems: Application in 2D Materials and Heterostructures*,

Physics@Veldhoven 2021 (Online), Veldhoven, The NetherlandT, Jan. 18-20, 2021.

46. * Large-Scale Modeling of Complex Quantum Systems*,

invited talk at the Shi Ruwei Forum (Online), USTC, Hefei, China, Dec. 17, 2020.

45. * A New Approach for the Modeling of Complex Quantum Systems*,

invited talk at The UU-ORU meeting (Online), Uppsala, Sweeden, Nov. 26, 2020.

44. * Modeling of Universal Quantum Computer and Complex Quantum Systems*,

invited talk at The 5th WHU Summer Theory Institute: Frontiers in Quantum Computation and Quantum Information, Wuhan, China, July 4-6, 2019.

43. * A New Approach for the Modeling of Complex Quantum Systems*,

invited talk at The 5th Conference on Condensed Matter Physics, Liyang, China, June 27-30, 2019.

42. * Modeling of Complex Quantum Systems*,

invited talk at Peng Cheng Laboratory, Shenzhen, China, June 6, 2019.

41. * A New Approach for the Modeling of Complex Quantum Systems*,

invited talk at Forum on Gucheng Quantum Materials, March 22-23, 2019.

41. * A New Approach for the Modeling of Complex Quantum Systems*,

invited talk at The 20th National Conference on Condensed Matter Theory and Statistical Physics, Chengdu, China, July 12-15, 2018.

40. * A New Approach for the Mesoscopic and Macroscopic Modeling of Quantum Systems: Application in 2D Materials*,

invited talk at School of Physics and Electronics, Central South University, Changsha, China, May 17, 2018.

39. * A New Approach for the Modeling of Complex Quantum Systems*,

invited talk at 2018 International Forum on Micro-Nano Functional Materials, Wuhan, China, March 2-3, 2018.

38. * Simulation of Universal Quantum Computer*,

invited talk at School of Physics and Engineering, Sun Yat-Sen University, Guangzhou, China, November 16, 2017.

37. * A New Approach for the Mesoscopic and Macroscopic Modeling of Quantum Systems: Application in 2D Materials*,

invited talk at The Chinese Physical Society (CPS) Fall Meeting, Chengdu, China, September 7-10, 2017.

36. * A New Approach for the Mesoscopic and Macroscopic Modeling of Quantum Systems: Application in 2D Materials*,

invited talk at The International Workshop on Plasmonically-Powered Processes at Wuhan Eastlake International Conference Center, Wuhan, China, July 2-3, 2017.

35.

invited talk at The 3rd Conference on Condensed Matter Physics (CCMP-2017), Shanghai, China, June 24-27, 2017.

34.

invited talk at 2016 International Workshop on Computational Materials, Guangzhou, China, December 15-17, 2016.

33.

invited talk at School of Science, Zhejiang Sci-Tech University, Hangzhou, China, November 29, 2016.

32. * A New Approach for the Mesoscopic and Macroscopic Modeling of Quantum Systems with Arbitrary Geometry*,

invited talk at Colloquium: Geometric 2-D Semiconductors, CMD26, Groningen, the Netherlands, September 4-9, 2016.

31.

invited talk at EEMD2016, International Workshop on Emerging Electronic Materials and Devices, Hefei, China, July 9-11, 2016.

30.

invited talk at The 2nd WHU Summer Theory Institute: Frontiers in theoretical and computational condensed matter physics, Wuhan, China, July 4-8, 2016.

29.

invited talk at International Center for Quantum Design of Functional Materials, University of Science and Technology of China, Hefei, China, June 28, 2016.

28.

invited talk at Beijing Computational Science Research Center, Beijing, China, June 16, 2016.

27.

invited talk at Institute of Physics, Chinese Academy of Science, China, June 14, 2016.

26.

invited talk at College of Chemistry and Molecular Engineering, Peking University, Beijing, China, June 13, 2016.

25. * Mesoscopic Modeling of 2D Materials*,

talk in Graphene 2016, Genova, Italy, April 19-22, 2016.

24.

invited talk at School of Physics, Huazhong University of Science and Technology, Wuhan, China, April 12, 2016.

23.

invited talk at the third Wuhan University International Forum for Interdisciplinary Sciences and Engineering, Wuhan, China, April 8-10, 2016.

22. * Microscopic and Mesoscopic Modeling of 2D Materials*,

invited talk in Workshop on Recent Progress in Theoretical and Computational Studies of 2D Materials, Beijing Computational Science Research Center (CSRC), Beijing, China, December 26-27, 2015.

21. * Large-scale Tight-binding Simulations of Transport and Optical properties of Two-dimensional Crystals*,

invited talk in Scuola Normale Superiore di Pisa, Italy, November 26, 2014.

20. * Large-scale Tight-binding Simulations of Transport and Optical properties of Two-dimensional Crystals*,

invited talk in International CECAM-Workshop:
High performance models for charge transport in large scale materials systems, Bremen, Germany, October 8, 2014.

19. * Tight-Binding Simulation of Multimillion-To-Billion Atoms: Modeling of Graphene and other 2D Materials*,

invited talk in Nanjing University, Nanjing, July 3, 2014.

18. * Effects of structural and chemical disorders on the vis/UV spectra of carbonaceous interstellar grains*,

invited talk in IMM thematic afternoon Astrochemistry, Nijmegen, the Netherlands, March 26, 2014.

17. * Tight-Binding Simulation of Multimillion-To-Billion Atoms: Modeling of Graphene*,

talk in GRAPHEsp2014, Lanzarote, Spain, February 18-21, 2014.

16. * Tight-Binding Simulation of Multimillion-To-Billion Atoms: Modeling of Graphene*,

invited talk in Instituto de Ciencia de Materiales de Madrid (CSIC), Madrid, Spain, September 5, 2013.

15. * Modeling Electronic, Optical and Magnetic Properties of Single-layer and Multilayer Graphene*,

invited talk in Workshop on Nanostructured Graphene, Antwerp, Belgium, May 21-24, 2013.

14. * Modeling Electronic Properties of Single-layer and Multilayer Graphene*,

talk in GRANADA'12, Granada, Spain, September 9-13, 2012.

13. * Modeling Electronic Properties of Single-layer and Multilayer Graphene*,

invited talk in University of Dusseldorf, Dusseldorf, Germany, July 10, 2012.

12. * Application of Chebyshev Polynomial Algorithm in the Numerical Simulation of Large Quantum Systems*,

talk in Monami meeting, European-Indian workshop on modelling advanced nanomaterials, Uppsala, Sweden, June 24-28, 2012.

11. * Modeling Electronic Properties of Single-layer and Multilayer Graphene*,

talk in SIMMposium, Nijmegen, the Netherlands, May 22, 2012.

10. * Modeling Electronic Properties of Single-layer and Multilayer Graphene*,

invited talk in Technical University of Denmark, Copenhagen, Denmark, May 9, 2012.

9. * Bad Metal State in a Weakly Functionalized Graphene*,

talk in FOM Graphene Day, Groningen, the Netherlands, April 24, 2012.

8. * Modeling Electronic Properties of Single-layer and Multilayer Graphene*,

talk in Graphene 2012, Brussels, Belgium, April 10-13, 2012.

7. * Modeling Electronic Properties of Single-layer and Multilayer Graphene*,

invited talk in 1st Workshop on Nanoscience: Graphene, National Cheng Kung University, Tainan, Taiwan, December 15-17, 2011.

6. * Application of Chebyshev Polynomial Algorithm in the Numerical Simulation of Large Quantum Systems*,

invited talk in University of Hamburg, Germany, November 21, 2011.

5. * Excitation Spectrum and High Energy Plasmons in Single- and Multi-layer
Graphene*,

talk in International Conference of Computational Methods in Science and Engineering (ICCMSE) 2011, Halkidiki, Greece, October 2-7, 2011.

4. * Modeling Electronic Structure and Transport Properties of Single-layer and Multilayer Graphene*,

talk in Workshop on Graphene, San Sebastian, Spain, August 29 - September 2, 2011.

3. * Modeling electrical properties of graphene*,

talk in Graphene Day, Delft, the Netherlands, March 2, 2010.

2. * Origin of the Canonical Ensemble: Thermalization with Decoherence*,

talk in FOM@Physics, Veldhoven, the Netherlands, January 19-20, 2010.

1. * Origin of the Canonical Ensemble: Thermalization with Decoherence*,

talk in Radboud University, the Netherlands, April 6, 2009.

## Group Members

## Former Members

**Postdoc/Senior Researchers**

** Dr. Zhen Zhan **(2017-2022, WHU), Postdoctoral Researcher @ IMDEA, Spain

** Dr. Yunhua Wang **(2019-2022, joint support by CSRC and RU), Associate Professor @ Lanzhou Univerisity, Lanzhou, China

** Dr. Zhenyuan Tu **(2019-2021, joint support by CSRC), Senior Enginner @ ZTE Corporation, Shenzhen, China

** Dr. Alexander Rudenko **(2018-2020, WHU), Senior Researcher @ Radboud University, The Netherlands

** Dr. Jin Yu **(2016-2020, RU), Assosiate Professor @ Shanghai University, China

** Dr. Jose Angel Silva Guillen **(2018-2021, WHU), Assitant Professor @ Imdea Nanoscience, Madrid, Spain

** Dr. Hongxia Zhong ** (2017-2021, WHU), Assosiate Professor @ China University of Geosciences, Wuhan, China

** Dr. Guodong Yu ** (2017-2021, WHU), Assosiate Professor @ Northeast Normal University, Changchun, China

** Dr. Peiliang Zhao ** (2017-2021, WHU), Senior Enginner @ HiSilicon, Huawei Technologies Co., Shenzhen, China

**Graduate Students**

** Dr. Guus Slotman ** (PhD, 2018, RU), Research Scientist @ Screenpoint Medical Nijmegen, The Netherlands

** Dr. Edo van Veen ** (PhD, 2019, RU), Data Scientist @ Asset Insight, Nieuwegein, and later Scientific Programmer @ Technische Universiteit Delft, The Netherlands

** Dr. Wenqi Xiong ** (PhD, 2021, WHU), continues as a Postdoc @ Wuhan University, China

** Dr. Zhenwei Wang ** (PhD, 2021, WHU), Lecturer @ Anhui Normal University, Wuhu, China

** Dr. Weiqing Zhou ** (PhD, 2023, WHU), Researcher @ AI4Science, Beijing, China

** Dr. Zewen Wu ** (PhD, 2023, WHU), Researcher @ Wuhan Quantum Technology Insititue, Wuhan, China

** Dr. Xiaotian Yang ** (PhD, 2023, WHU), continues as a Postdoc @ Wuhan University, China

** Dr. Xueheng Kuang ** (PhD, 2023, WHU), Researcher @ Yangtze Delta Region Industrial Innovation Center of Quantum and Information
Technology,Suzhou, China

** Dr. Pengfei Lv ** (PhD, 2023, WHU), Researcher @ YMTC, Wuhan, China

## Openings

There are currently Postdoctoral positions available in our group, with joint support from Radboud University, Nijmegen, The Netherlands ( Theory of Condensed Matter Group) . Topics of interest include, but are not limited to, the following:
(1) Development of numerical methods for large-scale simulation of quantum systems, crossing over from microscopic to macroscopic level;
(2) Development of numerical methods for many-body problems;
(3) Electronic, transport, optical and plasmonic properties of 2D materials and their heterostructures;
(4) Novel property of 2D and 3D quantum fractals;
(5) Modeling of quantum computers.

The monthly salary/scholarship will be about 25,000 RMB (~4000 Euro) for Postoctoral researcher. Possible candidates should be highly motivated with outstanding skills in theoretical or computational physics and a strong background in condensed matter physics. Working experience in code developement (Python, Fortran, C/C++ , GUDA) or first-principle calculations (DFT, GW) is beneficial. Solid English skills (both written and oral) are mandatory. For further information please contacts Prof. S. Yuan, email: s.yuan whu.edu.cn.
Applicants are asked to send (1) a CV, (2) three representative publications, and (3) a brief statement of research interests.

## Contact

Prof. Dr. Shengjun Yuan

School of Physics and Technology

Wuhan University

Wuhan, 430072

China

*yuan.whu.edu.cn*

中文版