Time-dependent density-functional theory simulation for electron-ion dynamics in molecules under intense laser pulses

被引：24

作者：

Kawashita, Y. ^{[1
]}

Nakatsukasa, T. ^{[2
,3
]}

Yabana, K. ^{[1
,2
,3
]}

机构：

[1] Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058571, Japan

[2] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058577, Japan

[3] RIKEN, Nishina Ctr, Theoret Nucl Phys Lab, Wako, Saitama 3510198, Japan

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 06期

关键词：

REAL-TIME; IMPLEMENTATION; APPROXIMATION; IONIZATION; SPECTRA; N-2;

D O I：

10.1088/0953-8984/21/6/064222

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have developed a simulation method to describe three-dimensional dynamics of electrons and ions in a molecule based on the time-dependent density-functional theory. We solve the time-dependent Kohn-Sham equation for electrons employing the real-space and real-time method, while the ion dynamics are described in classical mechanics by the Ehrenfest method. For an efficient calculation in massively parallel computers, the code is parallelized dividing the spatial grid points. We apply the method to the Coulomb explosion of the H2S molecule under an intense and ultrashort laser pulse and investigate the mechanism of the process.

引用

页数：5

共 50 条

[1] Towards time-dependent density-functional theory for molecules in strong laser pulses
Kreibich, T
Gidopoulos, NI
van Leeuwen, R
Gross, EKU
FUNDAMENTALS OF ELECTRON DENSITY, DENSITY MATRIX AND DENSITY FUNCTIONAL THEORY IN ATOMS, MOLECULES AND THE SOLID STATE, 2003, 14 : 69 - 77
[2] Application of time-dependent density-functional theory to electron-ion coupling in ethylene
Bertsch, GF
Giansiracusa, J
Yabana, K
ISRAEL JOURNAL OF CHEMISTRY, 2002, 42 (2-3) : 151 - 156
[3] Nonadiabatic electron dynamics in time-dependent density-functional theory
Ullrich, C. A.
Tokatly, I. V.
PHYSICAL REVIEW B, 2006, 73 (23):
[4] First-principles molecular-dynamics simulation of biphenyl under strong laser pulses by time-dependent density-functional theory
Haruyama, Jun
Hu, Chunping
Watanabe, Kazuyuki
PHYSICAL REVIEW A, 2012, 85 (06):
[5] A TIME-DEPENDENT FUNCTIONAL THEORY FOR THE ELECTRON-ION SYSTEM
RAJAGOPAL, AK
PHYSICS LETTERS A, 1994, 193 (04) : 363 - 369
[6] Electron-ion dynamics of hydroperoxyl radical under intense femtosecond laser pulses
Wang, Zhiping
Xu, Xuefen
Zhang, Fengshou
Qian, Chaoyi
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2020, 34 (32):
[7] Time-dependent density-functional theory method in the electron nuclear dynamics framework
Perera, S. Ajith
McLaurin, Patrick M.
Grimes, Thomas V.
Morales, Jorge A.
CHEMICAL PHYSICS LETTERS, 2010, 496 (1-3) : 188 - 195
[8] Electron transfer dynamics with time-domain time-dependent density-functional theory
Isborn, Christine
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
[9] Application of time-dependent density-functional theory to molecules and nanostructures
Vasiliev, Igor
del Puerto, Marie Lopez
Jain, Manish
Lugo-Solis, Alejandro
Chelikowsky, James R.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 914 (1-3): : 115 - 129
[10] Time-dependent density-functional theory for molecules and molecular solids
Casida, Mark E.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 914 (1-3): : 3 - 18

← 1 2 3 4 5 →