0000000000482381

AUTHOR

H. Levamaki

showing 2 related works from this author

Density functional theory description of random Cu-Au alloys

2019

Density functional alloy theory is used to accurately describe the three core effects controlling the thermodynamics of random Cu-Au alloys. These three core effects are exchange correlation (XC), ...

Materials scienceta114tiheysfunktionaaliteoriaAlloyThermodynamics02 engineering and technologyengineering.materialelectronic structure021001 nanoscience & nanotechnology01 natural sciencesCore (optical fiber)Condensed Matter::Materials Sciencealloysfirst-principles calculations0103 physical sciencesengineeringDensity functional theorymetalliseokset010306 general physics0210 nano-technologyta116density functional theoryPhysical Review B
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Space partitioning of exchange-correlation functionals with the projector augmented-wave method

2018

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 gene…

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 theoryapproksimointiAlgorithmThe Journal of Chemical Physics
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