Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 181, Issue 5, Pages 855-860Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2009.12.021
Keywords
Hartree-Fock; Exchange energy; Hybrid density functionals; Density functional theory; Parallel implementation
Funding
- NSF [0749217]
- NSF Teragrid [TG-ASC090004]
- DOE
- Direct For Computer & Info Scie & Enginr [0749217] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC) [0749217] Funding Source: National Science Foundation
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Hartree-Fock exchange and hybrid density functionals have recently attracted renewed interest in electronic structure theory for the description of periodic systems, overcoming some of the limitations of local and semi-local approximations of density-functional theory (OFT). However, their use in plane-wave calculations for extended systems remains limited by poor convergence behavior regarding Brillouin-zone sampling and by a high overall computational cost. We present a computational approach that achieves quadratic convergence of exchange integrals with respect to Brillouin zone discretization, while using a compact representation of the exchange operator during non-self-consistent iterations. The computational cost is mitigated by an efficient parallel implementation. The method is applied to computations of Hartree-Fock and hybrid OFT (PBE0) band structures and structural parameters for bulk silicon and diamond. (C) 2010 Elsevier B.V. All rights reserved.
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