Nonadiabatic molecular dynamics in extended systems: Toward nanoscale materials

被引:0
作者
Akimov, Alexey [1 ]
机构
[1] SUNY Buffalo, Chem, Buffalo, NY USA
来源
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 258卷
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
244-PHYS
引用
收藏
页数:1
相关论文
共 50 条
[41]   Nonadiabatic Car-Parrinello molecular dynamics [J].
Doltsinis, NL ;
Marx, D .
PHYSICAL REVIEW LETTERS, 2002, 88 (16) :4
[42]   Modeling Auger Processes with Nonadiabatic Molecular Dynamics [J].
Zhou, Guoqing ;
Lu, Gang ;
Prezhdo, Oleg, V .
NANO LETTERS, 2021, 21 (01) :756-761
[43]   Extending the timescales of nonadiabatic molecular dynamics simulations [J].
Akimov, Alexey .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
[44]   Nonadiabatic quantum molecular dynamics with detailed balance [J].
Daligault, Jerome ;
Mozyrsky, Dmitry .
PHYSICAL REVIEW B, 2018, 98 (20)
[45]   An efficient approximate algorithm for nonadiabatic molecular dynamics [J].
Hanasaki, Kota ;
Kanno, Manabu ;
Niehaus, Thomas A. ;
Kono, Hirohiko .
JOURNAL OF CHEMICAL PHYSICS, 2018, 149 (24)
[46]   Quantum trajectory simulation for nonadiabatic molecular dynamics [J].
Li Xiao-Ke ;
Feng Wei .
ACTA PHYSICA SINICA, 2017, 66 (15)
[47]   Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems [J].
Zheng, Qijing ;
Chu, Weibin ;
Zhao, Chuanyu ;
Zhang, Lili ;
Guo, Hongli ;
Wang, Yanan ;
Jiang, Xiang ;
Zhao, Jin .
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2019, 9 (06)
[48]   Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems [J].
Zheng, Qijing ;
Chu, Weibin ;
Zhao, Chuanyu ;
Zhang, Lili ;
Wang, Yanan ;
Guo, Hongli ;
Jiang, Xiang ;
Zhao, Jin .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
[49]   Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems [J].
Lu, Jianfeng ;
Zhou, Zhennan .
JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (15)
[50]   Molecular dynamics with nonadiabatic transitions: A comparison of methods [J].
Mavri, J .
MOLECULAR SIMULATION, 2000, 23 (06) :389-411