Space partitioning of exchange-correlation functionals with the projector augmented-wave method
Kuisma M; Levämäki H; Kokko K
Space partitioning of exchange-correlation functionals with the projector augmented-wave method
Kuisma M
Levämäki H
Kokko K
AMER INST PHYSICS
Julkaisun pysyvä osoite on:
https://urn.fi/URN:NBN:fi-fe2021042825532
https://urn.fi/URN:NBN:fi-fe2021042825532
Tiivistelmä
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.
Kokoelmat
- Rinnakkaistallenteet [19207]