Space partitioning of exchange-correlation functionals with the projector augmented-wave method
: Levämäki H, Kuisma M, Kokko K
Publisher: AMER INST PHYSICS
: 2019
: Journal of Chemical Physics
: JOURNAL OF CHEMICAL PHYSICS
: J CHEM PHYS
: ARTN 054101
: 150
: 5
: 9
: 0021-9606
: 1089-7690
DOI: https://doi.org/10.1063/1.5078432
: https://research.utu.fi/converis/portal/detail/Publication/39742180
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.
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