Communication: Monte Carlo calculation of the exchange energy

Roi Baer*, Daniel Neuhauser

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

In recent generalized Kohn-Sham (GKS) schemes for density functional theory (DFT) Hartree-Fock type exchange is important. In plane waves and grid approaches the high cost of exchange energy calculations makes these GKS considerably more expensive than Kohn-Sham DFT calculations. We develop a stochastic approach for speeding up the calculation of exchange for large systems. We show that stochastic error per particle does not grow and can even decrease with system size (at a given number of iterations). We discuss several alternative approaches and explain how these ideas can be included in the GKS framework.

Original languageAmerican English
Article number051103
JournalJournal of Chemical Physics
Volume137
Issue number5
DOIs
StatePublished - 7 Aug 2012

Bibliographical note

Funding Information:
Support by the US-Israel Binational Foundation (Grant No. 2008221) is gratefully acknowledged.

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