Journal
PHYSICAL REVIEW B
Volume 91, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.045124
Keywords
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Funding
- Office of Naval Research [N00014-11-1-0137]
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We present a comprehensive study of single-point kinetic energy density functionals (KEDFs) to be used in orbital-free density functional theory (DFT) calculations. We first propose a form of KEDFs based on a pointwise Kohn-Sham (KS) kinetic energy density (KED) and electron localization function (ELF) analysis. We find that the ELF and modified enhancement factor have a very strong and transferable correlation with the reduced density in various bulk metals. The non-self-consistent kinetic energy errors predicted by our KEDF models are decreased greatly compared to previously reported generalized gradient approximation (GGA) KEDFs. Second, we perform self-consistent calculations with various single-point KEDFs and investigate their numerical convergence behavior. We find striking numerical instabilities for previous GGA KEDFs; most of the GGA KEDFs fail to converge and show unphysical densities during the optimization. In contrast, our KEDFs demonstrate stable convergence, and their self-consistent results of various bulk properties agree reasonably well with KSDFT. A further detailed KED analysis reveals an interesting bifurcation phenomenon in defective metals and alloys, which may shed light on directions for future KEDF development.
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