Ab initio quantum molecular dynamics

被引:418
|
作者
Ben-Nun, M
Martínez, TJ
机构
[1] Univ Illinois, Dept Chem, Urbana, IL 61801 USA
[2] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA
来源
关键词
D O I
10.1002/0471264318.ch7
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
[No abstract available]
引用
收藏
页码:439 / 512
页数:74
相关论文
共 50 条
  • [1] Ab initio molecular dynamics on quantum computers
    Fedorov, Dmitry A.
    Otten, Matthew J.
    Gray, Stephen K.
    Alexeev, Yuri
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (16):
  • [2] Ab Initio Nonadiabatic Quantum Molecular Dynamics
    Curchod, Basile F. E.
    Martinez, Todd J.
    [J]. CHEMICAL REVIEWS, 2018, 118 (07) : 3305 - 3336
  • [3] Ab initio molecular dynamics with quantum Monte Carlo
    Luo, Ye
    Sorella, Sandro
    [J]. FRONTIERS IN MATERIALS, 2015, 2
  • [4] Quantum dynamics via adiabatic ab initio centroid molecular dynamics
    Marx, D
    Tuckerman, ME
    Martyna, GJ
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 1999, 118 (2-3) : 166 - 184
  • [5] Quantum Wavepacket Ab Initio Molecular Dynamics for Extended Systems
    Li, Xiaohu
    Iyengar, Srinivasan S.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (23): : 6269 - 6284
  • [6] Quantum Fragment Based ab Initio Molecular Dynamics for Proteins
    Liu, Jinfeng
    Zhu, Tong
    Wang, Xianwei
    He, Xiao
    Zhang, John Z. H.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (12) : 5897 - 5905
  • [7] Wavepacket ab initio molecular dynamics: An approach for quantum dynamics in large systems
    Iyengar, Srinivasan S.
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [8] Canonical Quantum Observables for Molecular Systems Approximated by Ab Initio Molecular Dynamics
    Kammonen, Aku
    Plechac, Petr
    Sandberg, Mattias
    Szepessy, Anders
    [J]. ANNALES HENRI POINCARE, 2018, 19 (09): : 2727 - 2781
  • [9] Canonical Quantum Observables for Molecular Systems Approximated by Ab Initio Molecular Dynamics
    Aku Kammonen
    Petr Plecháč
    Mattias Sandberg
    Anders Szepessy
    [J]. Annales Henri Poincaré, 2018, 19 : 2727 - 2781
  • [10] Quantum dynamics with ab initio potentials
    Guo, Hua
    Worth, Graham
    Domcke, Wolfgang
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2021, 155 (08):