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
  • [1] Advancing nonadiabatic molecular dynamics methods and software for condensed matter and nanoscale systems
    Akimov, Alexey
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [2] Quantum dynamics of photoprocesses in extended molecular systems: Coherence and correlations at the nanoscale
    Burghardt, Irene
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [3] Generalized Ab Initio Nonadiabatic Dynamics Simulation Methods from Molecular to Extended Systems
    Xie, Bin-Bin
    Jia, Pei-Ke
    Wang, Ke-Xin
    Chen, Wen-Kai
    Liu, Xiang-Yang
    Cui, Ganglong
    JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 126 (11): : 1789 - 1804
  • [4] Real-time TDDFT combined with nonadiabatic molecular dynamics: Theory and applications to photovoltaic nanoscale materials
    Prezhdo, Oleg
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [5] Surface hopping methods for nonadiabatic dynamics in extended systems
    Wang, Linjun
    Qiu, Jing
    Bai, Xin
    Xu, Jiabo
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020, 10 (02)
  • [6] Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID
    Pal, Sougata
    Trivedi, Dhara J.
    Akimov, Alexey V.
    Aradi, Balint
    Frauenheim, Thomas
    Prezhdo, Oleg V.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (04) : 1436 - 1448
  • [7] Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems
    Nebgen, Ben
    Prezhdo, Oleg V.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (36): : 7205 - 7212
  • [8] Direct simulation of nonadiabatic systems with ring polymer molecular dynamics
    Menzeleev, Artur R.
    Ananth, Nandini
    Miller, Thomas F.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [9] Nonadiabatic molecular mechanics/extended Huckel excited state quantum dynamics method
    Rego, Luis
    Oliboni, Robson
    Torres, Alberto
    Bortolini, Graziele
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [10] NONADIABATIC MOLECULAR-DYNAMICS
    TULLY, JC
    HAMMES-SCHIFFER, S
    HEADGORDON, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 208 : 396 - PHYS
12345