Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 179, Issue 11, Pages 784-790Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2008.06.015
Keywords
Computational materials science; Density functional theory; Forces; Structure optimization; Strongly correlated materials
Funding
- ASCR [IAA100100803]
- Austrian Science Fund [P20271-N-17]
- US-NSF [DMR-0455371/001]
- Austrian Science Fund (FWF) [P20271] Funding Source: Austrian Science Fund (FWF)
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Within the linearized augmented plane-wave method for electronic structure calculations, a force expression was derived for such exchange-correlation energy functionals that lead to orbital-dependent potentials (e.g.. LDA + U or hybrid methods). The forces were implemented into the WIEN2k code and were tested oil systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces. (C) 2008 Elsevier B.V. All rights reserved.
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