Track A
Advances in Fundamentals of Theory, Computation and Simulation of Materials Systems: Classical to Quantum
Convener:
Steven LOUIE, University of California, Berkeley, USA
Members:
Igor ABRIKOSOV, Linkoping University, Sweden
Jerry BERNHOLC, North Carolina State University, USA
Robert CAR, Princeton University, USA
James R. CHELIKOWSKY, University of Texas at Austin, USA
Wenhui DUAN, Tsinghua University, China
Efthimios KAXIRAS, Harvard University, USA
Kwang Soo KIM, UNIST, South Korea
Gabriel KOTLIAR, Rutgers University, USA
Ju LI, MIT, USA
Yanming MA, Jilin University, China
Hiroshi MIZUSEKI, KIST, South Korea
Gustavo SCUSERIA, Rice University, USA
Alexander SHLUGER, University College London, UK
Erio TOSATTI, International Centre for Theoretical Physics, Italy
David VANDERBILT, Rutgers University, USA
Enge WANG, Peking University, China
Zhenghan WANG, University of California, Santa Barbara, USA
Steven LOUIE, University of California, Berkeley, USA
Members:
Igor ABRIKOSOV, Linkoping University, Sweden
Jerry BERNHOLC, North Carolina State University, USA
Robert CAR, Princeton University, USA
James R. CHELIKOWSKY, University of Texas at Austin, USA
Wenhui DUAN, Tsinghua University, China
Efthimios KAXIRAS, Harvard University, USA
Kwang Soo KIM, UNIST, South Korea
Gabriel KOTLIAR, Rutgers University, USA
Ju LI, MIT, USA
Yanming MA, Jilin University, China
Hiroshi MIZUSEKI, KIST, South Korea
Gustavo SCUSERIA, Rice University, USA
Alexander SHLUGER, University College London, UK
Erio TOSATTI, International Centre for Theoretical Physics, Italy
David VANDERBILT, Rutgers University, USA
Enge WANG, Peking University, China
Zhenghan WANG, University of California, Santa Barbara, USA
Dario ALFE, University College London, UK
Yang-Hao CHAN, Institute of Atomic and Molecular Sciences, Taiwan
James R. CHELIKOWSKY, University of Texas at Austin USA
Efthimios KAXIRAS, Harvard University, USA
Kwang Soo, KIM UNIST, South Korea
Arcady KRASHENINNIKOV, Helmholtz-Zentrum Dresden-Rossendorf, Germany
Joonho LEE, Harvard University, USA
Zhenglu LI, University of Southern California, USA
Sheng MENG / Miao LIU, Institute of Physics, CAS, China
Seung Kyu MIN, UNIST, South Korea
Chang Woo MYUNG, Sungkyunkwan University, USA
Jeffrey NEATON, University of California at Berkeley, USA
Oleg V. PREZHDO, University of Southern California, USA
Diana QIU, Yale University, USA
Ryan REQUIST, The Hebrew University of Jerusalem, Israel
Ryoji SAHARA, NIMS, Japan
Young-Woo SON, Korea Institute for Advanced Study, South Korea
Cai-Zhuang WANG, Iowa State University, USA
Leonid V. ZHIGILEI, University of Virginia, USA
Yang-Hao CHAN, Institute of Atomic and Molecular Sciences, Taiwan
James R. CHELIKOWSKY, University of Texas at Austin USA
Efthimios KAXIRAS, Harvard University, USA
Kwang Soo, KIM UNIST, South Korea
Arcady KRASHENINNIKOV, Helmholtz-Zentrum Dresden-Rossendorf, Germany
Joonho LEE, Harvard University, USA
Zhenglu LI, University of Southern California, USA
Sheng MENG / Miao LIU, Institute of Physics, CAS, China
Seung Kyu MIN, UNIST, South Korea
Chang Woo MYUNG, Sungkyunkwan University, USA
Jeffrey NEATON, University of California at Berkeley, USA
Oleg V. PREZHDO, University of Southern California, USA
Diana QIU, Yale University, USA
Ryan REQUIST, The Hebrew University of Jerusalem, Israel
Ryoji SAHARA, NIMS, Japan
Young-Woo SON, Korea Institute for Advanced Study, South Korea
Cai-Zhuang WANG, Iowa State University, USA
Leonid V. ZHIGILEI, University of Virginia, USA
As a tool with quantitative predictive power, cross disciplinarity and synergistic nature, computational materials science has already demonstrated its power in modelling structure and functional properties of real materials and in predicting novel materials and devices with improved performances.
However, increased ability to image and manipulate the properties of matter down to atomic scale, coupled with a deeper understanding of functions and assembly 1D, 2D and 3D nanomaterials and nano systems, is demanding further intensified efforts to develop high-fidelity theoretical and computational solutions that take into account their intrinsic behaviour.
Contributions on new achievements or refinements in theory and in computation of classical material systems and the state-of-the-art progress in theory, modelling and simulation of quantum effects in nanomaterials are encouraged. All classes of computational methods from Ab-initio and Semi empirical to Finite element methods are of interest, strong emphasis being put also on the implementation of methods bridging time and length scales across diverse orders of magnitude.
However, increased ability to image and manipulate the properties of matter down to atomic scale, coupled with a deeper understanding of functions and assembly 1D, 2D and 3D nanomaterials and nano systems, is demanding further intensified efforts to develop high-fidelity theoretical and computational solutions that take into account their intrinsic behaviour.
Contributions on new achievements or refinements in theory and in computation of classical material systems and the state-of-the-art progress in theory, modelling and simulation of quantum effects in nanomaterials are encouraged. All classes of computational methods from Ab-initio and Semi empirical to Finite element methods are of interest, strong emphasis being put also on the implementation of methods bridging time and length scales across diverse orders of magnitude.
Session Topics
A-1 Ab-initio methods for bulk and reduced-dimensional materials (density functional, many-particle interacting Green’s functions, quantum Monte Carlo, quantum chemistry techniques)
A-2 Quantum many-body methods for study of electron-electron and electron-phonon interactions
A-3 Molecular dynamics, Langevin dynamics, stochastic and finite element methods
A-4 Advances in multiscale computation methods, from the atomistic to the mesoscopic and continuum levels
A-5 Ultrafast excitation and decay processes in materials