Space partitioning of exchange-correlation functionals with the projector augmented-wave method
Levämäki, H., Kuisma, M., & Kokko, K. (2019). Space partitioning of exchange-correlation functionals with the projector augmented-wave method. Journal of Chemical Physics, 150(5), Article 054101. https://doi.org/10.1063/1.5078432
Published inJournal of Chemical Physics
© 2019 Authors.
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.
PublisherAIP Publishing LLC
ISSN Search the Publication Forum0021-9606
Publication in research information system
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Related funder(s)Academy of Finland
Funding program(s)Postdoctoral Researcher, AoF
Additional information about fundingM.K. acknowledges the Academy of Finland (Grant No. 295602). The computer resources of the Finnish IT Center for Science (CSC) and the Finnish Grid and Cloud Infrastructure (FGCI) project (Finland), and the Swedish National Infrastructure for Computing (SNIC) at the High Performance Computing Center North (HPC2N) are acknowledged.
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