Sublinear scaling for time-dependent stochastic density functional theory

Yi Gao, Daniel Neuhauser, Roi Baer, Eran Rabani

Research output: Contribution to journalArticlepeer-review

Abstract

A stochastic approach to time-dependent density functional theory is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves time-propagation of a small set of stochastic orbitals which are first projected on the occupied space and then propagated in time according to the time-dependent Kohn-Sham equations. The evolving electron density is exactly represented when the number of random orbitals is infinite, but even a small number (â‰16) of such orbitals is enough to obtain meaningful results for absorption spectrum and the RPA correlation energy per electron. We implement the approach for silicon nanocrystals using real-space grids and find that the overall scaling of the algorithm is sublinear with computational time and memory.

Original languageEnglish
Article number034106
JournalJournal of Chemical Physics
Volume142
Issue number3
DOIs
StatePublished - 21 Jan 2015
Externally publishedYes

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