Accurate time propagation method for the coupled Maxwell and Kohn-Sham equations

被引：33

作者：

Li, Yonghui ^{[1
,2
]}

He, Shenglai ^{[1
]}

Russakoff, Arthur ^{[1
]}

Varga, Kalman ^{[1
]}

机构：

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

[2] Tianjin Univ, Dept Phys, Tianjin 300072, Peoples R China

来源：

PHYSICAL REVIEW E | 2016年 / 94卷 / 02期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE CALCULATIONS; REAL-SPACE; SYSTEMS; FIELDS; SCALE;

D O I：

10.1103/PhysRevE.94.023314

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

An accurate method for time propagation of the coupled Maxwell and time-dependent Kohn-Sham (TDKS) equation is presented. The new approach uses a simultaneous fourth-order Runge-Kutta-based propagation of the vector potential and the Kohn-Sham orbitals. The approach is compared to the conventional fourthorder Taylor propagation and predictor-corrector methods. The calculations show several computational and numerical advantages, including higher computational performance, greater stability, better accuracy, and faster convergence.

引用

页数：10

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