Accurate time propagation method for the coupled Maxwell and Kohn-Sham equations.
basic_science · Level V
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- Record sourced from PubMed, PMID 27627419.
- Also identified by DOI 10.1103/PhysRevE.94.023314.
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Abstract
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 fourth-order 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.