Document Detail

Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange.
MedLine Citation:
PMID:  20607748     Owner:  NLM     Status:  In-Process    
Semi-local functionals commonly used in density functional theory (DFT) studies of solids usually fail to reproduce localized states such as trapped holes, polarons, excitons, and solitons. This failure is ascribed to self-interaction which creates a Coulomb barrier to localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g., B3LYP and PBE0) have shown to promise in rectifying this type of failure, as well as producing more accurate band gaps and reaction barriers. The evaluation of exact exchange is challenging for large, solid state systems with periodic boundary conditions, especially when plane-wave basis sets are used. We have developed parallel algorithms for implementing exact exchange into pseudopotential plane-wave DFT program and we have implemented them in the NWChem program package. The technique developed can readily be employed in Γ-point plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.
Eric J Bylaska; Kiril Tsemekhman; Scott B Baden; John H Weare; Hannes Jonsson
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of computational chemistry     Volume:  32     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2011 Jan 
Date Detail:
Created Date:  2010-11-18     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  54-69     Citation Subset:  -    
Copyright Information:
Copyright © 2010 Wiley Periodicals, Inc.
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA.
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