A1 Journal article – refereed
Space partitioning of exchange-correlation functionals with the projector augmented-wave method




List of Authors: Levämäki H, Kuisma M, Kokko K
Publisher: AMER INST PHYSICS
Publication year: 2019
Journal: Journal of Chemical Physics
Journal name in source: JOURNAL OF CHEMICAL PHYSICS
Journal acronym: J CHEM PHYS
Volume number: 150
Issue number: 5
Number of pages: 9
ISSN: 0021-9606
eISSN: 1089-7690

Abstract
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation where one needs to treat different parts of a combined system with different exchange-correlation functionals. For example, bulk and surface regions of a system could be treated with functionals that are specifically designed to capture the distinct physics of those regions. Here, we use the space partitioning scheme to implement the quasi-nonuniform exchange-correlation scheme, which is a useful practical approach for calculating metallic alloys on the generalized gradient approximation level. We also confirm the correctness of our implementation with a set of test calculations. Published under license by AIP Publishing.

Last updated on 2019-21-08 at 21:00