NDLI: Communication: Monte Carlo calculation of the exchange energy.

Content Provider	Semantic Scholar
Author	Baer, Roi Neuhauser, Daniel
Copyright Year	2012
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.
Starting Page	051103
Ending Page	051103
Page Count	1
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://www.chem.ucla.edu/dept/Faculty/dxn/pdf/131_mcx.pdf
PubMed reference number	22894325v1
Alternate Webpage(s)	https://doi.org/10.1063/1.4743959
DOI	10.1063/1.4743959
Journal	The Journal of chemical physics
Volume Number	137
Issue Number	5
Language	English
Access Restriction	Open
Subject Keyword	Epilepsy, Generalized Monte Carlo Method
Content Type	Text
Resource Type	Article

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Communication: Monte Carlo calculation of the exchange energy.