6533b82ffe1ef96bd12951a0
RESEARCH PRODUCT
Space partitioning of exchange-correlation functionals with the projector augmented-wave method
Mikael KuismaKalevi KokkoH. Levamakisubject
Surface (mathematics)Correctnessprojector augmented wave methodFOS: Physical sciencesGeneral Physics and Astronomy010402 general chemistry01 natural sciencesFuzzy logiclaw.inventionSet (abstract data type)alloyslaw0103 physical sciencesmetalliseoksetPhysical and Theoretical ChemistrySpace partitioningta116density functional theoryPhysicsCondensed Matter - Materials Scienceta114010304 chemical physicsgeneralized gradient approximationsPartitions (building)tiheysfunktionaaliteoriaMaterials Science (cond-mat.mtrl-sci)0104 chemical sciencesexchange correlation functionalsProjectorVoronoi diagramsDensity functional theoryProjector augmented wave methodDensity functional theoryapproksimointiAlgorithmdescription
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. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-10-15 | The Journal of Chemical Physics |