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

作者：Li, Yonghui; He, Shenglai; Russakoff, Arthur; Varga, Kalman^*

来源：Physical Review E, 2016, 94(2): 023314.

DOI：10.1103/PhysRevE.94.023314

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

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.

• 出版日期2016-8-22
• 单位天津大学