## COMPUTATIONAL PHYSICS GROUP

With joint support by Theory of Condensed Matter at Radboud University , Nijmegen, the Netherlands.

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

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

We study the electronic, transport and optical properties of various systems, including graphene and its derivatives, semiconducting 2D materials, artificial quantum structures and quantum spin 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.

* 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 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).

* Tunable half-metallicity and edge magnetism of H-saturated InSe nanoribbons* , Phys. Rev. Materials 2, 114001 (2018).

* Plasmon Spectrum of Single Layer Antimonene* , Phys. Rev. B 98, 155411 (2018).

* 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).

* Plasmon confinement in fractal quantum systems* , Phys. Rev. B. 97, 205434 (2018).

* Optical conductivity of a quantum electron gas in a Sierpinski carpet * , Phys. Rev. B 96, 235438 (2017).

* Effect of moire superlattice reconstruction in the electronic excitation spectrum of graphene-metal heterostructures* , 2D Material 4, 021001 (2017).

Colloquium: * Theory and Simulation of Two-dimensional Materials * , Sep. 2016, Groningen, the Netherlands.

* Quantum Hall effect and semiconductor-to-semimetal transition in biased black phosphorus* , Phys. Rev. B 93, 245433 (2016).

* Quantum transport in Sierpinski carpets* , Phys. Rev. B 93, 115428 (2016).

* Quantum Decoherence and Thermalization at Finite Temperature within the Canonical Thermal State Ensemble * , Phys. Rev. A 93, 032110 (2016).

* Production of Highly Monolayer Enriched Dispersions of Liquid-Exfoliated Nanosheets by Liquid Cascade Centrifugation * , ACS Nano 10 (1), 1589 (2016).

* Effect of structural relaxation on the electronic structure of graphene on hexagonal boron nitride* , Phys. Rev. Lett. 115, 186801 (2015),

* Electronic Structure and Optical Properties of Partially and Fully Fluorinated Graphene* , Phys. Rev. Lett. 114, 047403 (2015).

## Research

### TBPM: Simulation of Multimillion-To-Billion Atoms

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, magnetic susceptibility;

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

Optical properties: ac conductivity, light transmittance and absorbance;

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

Thermoelectric properties: Seebeck coefficient.

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), and Phys. Rev. B 91, 045420 (2015).

### Graphene and its Derivatives

Graphene is the first two-dimensional material and has many fantastical electronic, optical and transport properties. Motivated by recent experiments, we performed a systemic computational/analytical study of single-layer, multilayer and nanostructured graphene, as well as its derivatives such as fluorographene. The developed simulation software is efficient to treat realistic samples with desired distribution of functional structures/groups, or random disorder such as vacancies, adatoms, admolecules, ripples, puddles, charged impurities, and grain boundaries, etc. The tight-binding parameterization of a given system is constructed according to the coordinates of carbon atoms, and we have built an interface between our codes and commonly used DFT or MD software. An atomic structure generated from DFT or MD can be used as a direct input for our simulation software.

### Disordered Graphene

PRB 2015 (fingerprints)PRL 2012 (screening) PRB 2011 (optics)

PRL 2010 (transport) PRB 2010 (resonant impurities)

### Multilayer Graphene

EPL 2014 (optics)PRB 2011a (plasmon)

PRB 2011b (Landau level spectrum)

PRB 2010 (transport).

### Fully and Partially Fluorinated Graphene

PRL 2015a (multiband TB model)Small 2010 (optics)

### Tunnelling and Caustics of Electron Waves

PRB (2015)### Carbonaceous Interstellar Grains ESO.org

MNRAS 2013 (vis/UV spectra).### Semiconducting 2D Materials

Semiconducting 2D materials, such as the monolayer and multilayer transition metal dichalcogenides (TMDCs, e.g., MoS2, WS2, MoSe2, WSe2, etc.), black phosphorus (BP), arsenene and antimonene, are emerging materials with many possible applications in electronics and optoelectronics. Our main concerns include the tight-binding parameterization of these materials, the electronic, optical and transport properties of their complex structures which are beyond the calculations of the first-principles, such as the effects of disorders, the presence of the external magnetic field, the vdW heterostructures with or without twisted angels, etc.

### Transition Metal Dichalcogenides

PRB 2014 (defects)ACS Nano 2016 (Producation)

### Artificial Quantum Structure

A variety of exerimental protocols to create artificial 2D lattices for electrons and atoms are nowadays available. We are looking for new physics in novel quantum structures.

### Artifical Honeycomb Lattice

Science 2011### 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 universal 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 universal 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.

## Publications

92. ** Electronic properties and quasi-particle model of monolayer MoSiN **

Z. Wang, X. Kuang, G. Yu, P. Zhao, H. Zhong*, S. Yuan*, arXiv:2103.15325 (2021).

91. ** 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*, arXiv:2103.14944 (2021).

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

Z. Wu, Z. Zhan*, S. Yuan*, arXiv:2012.13741 (2020), to appear in SCIENCE CHINA Physics, Mechanics & Astronomy.

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 plasmon spectrum 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. ** 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) .

85. ** 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) .

84. ** 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) .

83. ** Linearized spectral decimation in fractals **

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

82. ** Multi-ultraflatbands tunability 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).

81. ** 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).

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

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

79. ** 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).

78. ** 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).

77. ** 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).

76. ** Hall conductivity of Sierpinski carpet **

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

75. ** 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).

74. ** 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).

73. ** 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).

72. ** 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).

71. ** 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 (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

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

## Main Collaborators

Prof. Mikhail I. Katsnelson and Prof. Annalisa Fasolino, Theory of Condensed Matter, Radboud University Nijmegen, the Netherlands.

Prof. Hans De Raedt, Computational Physics, University of Groningen, the Netherlands.

Prof. Francisco Guinea and Dr. Rafael Roldan, Condensed Matter Theory, Instituto de Ciencia de Materiales de Madrid, Spain.

Prof. Tim O. Wehling, Electronic Structure and Correlated Nanosystems, University of Bremen, Germany.

Prof. Marco Polini, Condensed Matter Theory, Scuola Normale Superiore di Pisa, Italy.

Prof. Alexander Lichtenstein, Theory of Magnetism and Electronic Correlations, University of Hamburg, Germany.

Prof. Antti-Pekka Jauho, DTU Nanotech, Technical University of Denmark, Denmark.

Prof. Kristel F.L. Michielsen and Dr. Fengping Jin, Institute for Advanced Simulation, Julich Supercomputing Centre, Germany.

Prof. Jonathan Coleman, Chemical Physics of Low-Dimensional Nanostructures, Trinity College Dublin, Ireland.

Prof. Antonio Politano, Department of Physics, Universita della Calabria, Rende, Italy.

Dr. Robert J. Papoular, Laboratoire Leon Brillouin and Dr. Renaud Papoular, Service d'Astrophysique and Service de Chimie Moleculaire, Gif-s-Yvette, France. (Astrochemists).

## Tipsi

### Tipsi: Tight-binding Propagation Simulator

Tipsi is an open-source Python-Fortran hybrid simulation package for various tight-binding calculations, range from microscopic to macroscopic level. The current internal modules include graphene and its derivatives, transition metal dichalcogenides, black phosphorus, and fractals. Application for other quantum systems can be realized by simply defining the atomic structure and tight-binding parameters. Tipsi will be avaiable for download in 2018. Send us an email if you want to receive the announcement of our simulation package.

## Openings

There are currently Postdoctoral positions available in our group, with joint support from Wuhan University and Radboud University Nijmegen ( ARWU world ranking 118, Physics subject ranking 51-75 ) . 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 universal quantum computers.

The monthly salary/scholarship will be about 20,000 RMB (~3000 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 2D materials 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

s.yuan science.ru.nl

*yuan.whu.edu.cn*