Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

被引：14

作者：

Malave, Justin ^{[1
]}

Ahrens, Alexander ^{[1
]}

Pitagora, Daniel ^{[1
]}

Covington, Cody ^{[2
]}

Varga, Kalman ^{[1
]}

机构：

[1] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA

[2] Austin Peay State Univ, Dept Chem, Clarksville, TN 37044 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2022年 / 157卷 / 19期

基金：

美国国家科学基金会;

关键词：

Algebra - Density functional theory - Electrodynamics - Light absorption;

D O I：

10.1063/5.0123909

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The quantum-electrodynamical time-dependent density functional theory equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities show the accuracy of the approach. Examples include the coupling strength and light frequency dependence of the energies, wave functions, optical absorption spectra, and Rabi splitting magnitudes in cavities, as well as a description of high harmonic generation in cavities.

引用

页数：12

共 50 条

[1] Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory (vol 157, 194106, 2022)
Malave, Justin
Ahrens, Alexander
Pitagora, Daniel
Covington, Cody
Varga, Kalman
[J]. JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (20):
[2] Real-time, real-space implementation of the linear response time-dependent density-functional theory
Yabana, K
Nakatsukasa, T
Iwata, JI
Bertsch, GF
[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (05): : 1121 - 1138
[3] Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis
Yang, Junjie
Ou, Qi
Pei, Zheng
Wang, Hua
Weng, Binbin
Shuai, Zhigang
Mullen, Kieran
Shao, Yihan
[J]. JOURNAL OF CHEMICAL PHYSICS, 2021, 155 (06):
[4] Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
Flick, Johannes
Ruggenthaler, Michael
Appel, Heiko
Rubio, Angel
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2015, 112 (50) : 15285 - 15290
[5] Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals
Kootstra, F
de Boeij, PL
Snijders, JG
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (15): : 6517 - 6531
[6] Electron dynamics with real-time time-dependent density functional theory
Provorse, Makenzie R.
Isborn, Christine M.
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 116 (10) : 739 - 749
[7] REAL-TIME APPROACH TO TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY IN THE LINEAR AND NONLINEAR REGIME
Mundt, Michael
[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2009, 8 (04): : 561 - 574
[8] Real-Time Exciton Dynamics with Time-Dependent Density-Functional Theory
Sun, Jiuyu
Lee, Cheng-Wei
Kononov, Alina
Schleife, Andre
Ullrich, Carsten A.
[J]. PHYSICAL REVIEW LETTERS, 2021, 127 (07)
[9] Real-time linear response for time-dependent density-functional theory
Baer, R
Neuhauser, D
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (20): : 9803 - 9807
[10] Time-Dependent Density Functional Theory and the Real-Time Dynamics of Fermi Superfluids
Bulgac, Aurel
[J]. ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 63, 2013, 63 : 97 - 121

← 1 2 3 4 5 →