Paper Info
Title
Parallel implementation of gamma-point pseudopotential plane-wave DFT with exact exchange
Abstract
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 Gamma-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. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 54-69, 2011
Year
DOI
Venue
2011
10.1002/jcc.21598
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
DocType
Volume
hybrid DFT,parallel algorithms,exact exchange,pseudopotential plane-wave DFT
Journal
32.0
Issue
ISSN
Citations 
1
0192-8651
0
PageRank 
References 
Authors
0.34
0
5
Name
Order
Citations
PageRank
Eric J. Bylaska121.39
Kiril Tsemekhman271.30
Scott B. Baden351967.52
John H. Weare421.23
Hannes Jonsson500.34