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Space partitioning of exchange-correlation functionals with the projector augmented-wave method
H Levämäki1, M Kuisma2, K Kokko3
1Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden.
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.
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