Space partitioning of exchange-correlation functionals with the projector augmented-wave method
Abstract
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.
Keywords
Cite
@article{arxiv.1810.06491,
title = {Space partitioning of exchange-correlation functionals with the projector augmented-wave method},
author = {H. Levämäki and M. Kuisma and K. Kokko},
journal= {arXiv preprint arXiv:1810.06491},
year = {2019}
}