arXiv Open Access 2014

An efficient algorithm for time propagation within time-dependent density functional theory

J. K. Dewhurst K. Krieger S. Sharma E. K. U. Gross

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Abstrak

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.

Topik & Kata Kunci

physics.comp-ph physics.chem-ph

Penulis (4)

J. K. Dewhurst

K. Krieger

S. Sharma

E. K. U. Gross

Format Sitasi

APA MLA BibTeX

Dewhurst, J.K., Krieger, K., Sharma, S., Gross, E.K.U. (2014). An efficient algorithm for time propagation within time-dependent density functional theory. https://arxiv.org/abs/1412.0996

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Informasi Jurnal

Tahun Terbit: 2014
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓