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

Source: [An efficient algorithm for time propagation within time-dependent density functional theory](<https://www.sota2.com/research/paper/68fa2e301e209131ce860359>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T16:44:51.942Z

Authors: J. K. Dewhurst, K. Krieger, S. Sharma, E. K. U. Gross

Published: 2014-12-02T17:58:47.000Z

## 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.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1412.0996>)

[PDF](<https://arxiv.org/pdf/1412.0996.pdf>)