A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Space partitioning of exchange-correlation functionals with the projector augmented-wave method
Tekijät: Levämäki H, Kuisma M, Kokko K
Kustantaja: AMER INST PHYSICS
Julkaisuvuosi: 2019
Journal: Journal of Chemical Physics
Tietokannassa oleva lehden nimi: JOURNAL OF CHEMICAL PHYSICS
Lehden akronyymi: J CHEM PHYS
Artikkelin numero: ARTN 054101
Vuosikerta: 150
Numero: 5
Sivujen määrä: 9
ISSN: 0021-9606
eISSN: 1089-7690
DOI: https://doi.org/10.1063/1.5078432
Rinnakkaistallenteen osoite: 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.
Ladattava julkaisu This is an electronic reprint of the original article. |  |
