Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

被引：10

作者：

Curchod, Basile F. E. ^{[1
]}

Penfold, Thomas J. ^{[1
,2
,3
]}

Rothlisberger, Ursula ^{[1
]}

Tavernelli, Ivano ^{[1
]}

机构：

[1] Ecole Polytech Fed Lausanne, Lab Computat Chem & Biochem, CH-1015 Lausanne, Switzerland

[2] Ecole Polytech Fed Lausanne, Lab Spect Ultrarapide, CH-1015 Lausanne, Switzerland

[3] Paul Scherrer Inst, SwissFEL, CH-5232 Villigen, Switzerland

来源：

CENTRAL EUROPEAN JOURNAL OF PHYSICS | 2013年 / 11卷 / 09期

关键词：

nonadiabatic dynamics; time-dependent density functional theory; excited state; ab initio molecular dynamics; LOCAL-CONTROL THEORY; ELECTRONIC-TRANSITIONS; QUANTUM TRAJECTORIES; REPRESENTATION;

D O I：

10.2478/s11534-013-0321-2

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

引用

页码：1059 / 1065

页数：7

共 50 条

[41] Going beyond the vertical approximation with time-dependent density functional theory
Santoro, Fabrizio
Jacquemin, Denis
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2016, 6 (05) : 460 - 486
[42] Phase-space explorations in time-dependent density functional theory
Rajam, A. K.
Hessler, Paul
Gaun, Christian
Maitra, Neepa T.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 914 (1-3): : 30 - 37
[43] Electron dynamics triggered by double attosecond pulses: Simulations based on time-dependent density functional theory
Jiao, Yalong
Wang, Feng
Hong, Xuhai
Su, Wenyong
Zhang, Zhen
PHYSICS LETTERS A, 2014, 378 (03) : 95 - 99
[44] LINEAR RESPONSE TIME DEPENDENT DENSITY FUNCTIONAL THEORY FOR DISPERSION COEFFICIENTS BETWEEN ATOMIC PAIRS
Chu, Xi
Groenenboom, Gerrit C.
PROCEEDINGS OF THE DALGARNO CELEBRATORY SYMPOSIUM: CONTRIBUTIONS TO ATOMIC, MOLECULAR, AND OPTICAL PHYSICS, ASTROPHYSICS, AND ATMOSPHERIC PHYSICS, 2010, : 56 - +
[45] Time-dependent density functional theory for ion diffusion in electrochemical systems
Jiang, Jian
Cao, Dapeng
Jiang, De-en
Wu, Jianzhong
JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (28)
[46] Time-dependent density-functional theory for open electronic systems
Zheng Xiao
Wang RuLin
SCIENCE CHINA-CHEMISTRY, 2014, 57 (01) : 26 - 35
[47] Real-time time-dependent density functional theory using density fitting and the continuous fast multipole method
Mueller, Carolin
Sharma, Manas
Sierka, Marek
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 41 (30) : 2573 - 2582
[48] Time-dependent density functional theory study of charge transfer in collisions
Guillermo Avendaño-Franco
Bernard Piraux
Myrta Grüning
Xavier Gonze
Theoretical Chemistry Accounts, 2012, 131
[49] Quantum mechanical/molecular mechanical/continuum style solvation model: Time-dependent density functional theory
Thellamurege, Nandun M.
Cui, Fengchao
Li, Hui
JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (08)
[50] Parallel Transport Time-Dependent Density Functional Theory Calculations with Hybrid Functional on Summit
Jia, Weile
Wang, Lin-Wang
Lin, Lin
PROCEEDINGS OF SC19: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 2019,

← 1 2 3 4 5 →