An efficient algorithm for time propagation within time-dependent density functional theory
Computational Physics
2014-12-03 v1 Chemical Physics
Abstract
An efficient algorithm for time propagation of the time-dependent Kohn-Sham equations is presented. The algorithm is based on dividing the Hamiltonian into small time steps and assuming that it is constant over these steps. This allows for the time-propagating Kohn-Sham wave function to be expanded in the instantaneous eigenstates of the Hamiltonian. The stability and efficiency of the algorithm are tested not just for non-magnetic but also for fully non-collinear magnetic systems. We show that even for delicate properties, like magnetization density, large time-step sizes can be used indicating the stability and efficiency of the algorithm.
Keywords
Cite
@article{arxiv.1412.0996,
title = {An efficient algorithm for time propagation within time-dependent density functional theory},
author = {J. K. Dewhurst and K. Krieger and S. Sharma and E. K. U. Gross},
journal= {arXiv preprint arXiv:1412.0996},
year = {2014}
}
Comments
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