用投影缀加波方法实现交换相关泛函的空间分区。

Space partitioning of exchange-correlation functionals with the projector augmented-wave method.

机构信息

Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden.

Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35, FIN-40014 Jyväskylä, Finland.

出版信息

J Chem Phys. 2019 Feb 7;150(5):054101. doi: 10.1063/1.5078432.

DOI:10.1063/1.5078432

PMID:30736669

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.

摘要

我们实现了一个 Becke 模糊单元类型的空间分区方案，用于 GPAW 投影增强波方法基于密度泛函理论代码中的交换相关。在需要用不同的交换相关泛函处理组合系统的不同部分的情况下，需要进行空间分区。例如，可以用专门设计用于捕捉这些区域独特物理特性的泛函来处理系统的体和表面区域。在这里，我们使用空间分区方案来实现准非均匀交换相关方案，这是在广义梯度近似水平上计算金属合金的一种有用的实用方法。我们还通过一组测试计算来确认我们的实现的正确性。