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Title: Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

Abstract

We propose a new form of orbital-free (OF) kinetic energy density functional (KEDF) for semiconductors that is based on the Wang-Govind-Carter (WGC99) nonlocal KEDF. We enhance within the latter the semi-local von Weizsäcker KEDF term, which is exact for a single orbital. The enhancement factor we introduce is related to the extent to which the electron density is localized. The accuracy of the new KEDF is benchmarked against Kohn-Sham density functional theory (KSDFT) by comparing predicted energy differences between phases, equilibrium volumes, and bulk moduli for various semiconductors, along with metal-insulator phase transition pressures. We also compare point defect and (100) surface energies in silicon for a broad test of its applicability. This new KEDF accurately reproduces the exact non-interacting kinetic energy of KSDFT with only one additional adjustable parameter beyond the three parameters in the WGC99 KEDF; it exhibits good transferability between semiconducting to metallic silicon phases and between various III-V semiconductors without parameter adjustment. Overall, this KEDF is more accurate than previously proposed OF KEDFs (e.g., the Huang-Carter (HC) KEDF) for semiconductors, while the computational efficiency remains at the level of the WGC99 KEDF (several hundred times faster than the HC KEDF). This accurate, fast, and transferable newmore » KEDF holds considerable promise for large-scale OFDFT simulations of metallic through semiconducting materials.« less

Authors:
 [1];  [2]
  1. Department of Chemistry, Princeton University, Princeton, New Jersey 08544-1009 (United States)
  2. Department of Mechanical and Aerospace Engineering, Program in Applied and Computational Mathematics, and Andlinger Center for Energy and the Environment, Princeton University, Princeton, New Jersey 08544-5263 (United States)
Publication Date:
OSTI Identifier:
22253115
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; DENSITY FUNCTIONAL METHOD; EFFICIENCY; ELECTRON DENSITY; KINETIC ENERGY; PHASE TRANSFORMATIONS; POINT DEFECTS; SEMICONDUCTOR MATERIALS; SILICON; SIMULATION; SURFACE ENERGY

Citation Formats

Shin, Ilgyou, and Carter, Emily A., E-mail: eac@princeton.edu. Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors. United States: N. p., 2014. Web. doi:10.1063/1.4869867.
Shin, Ilgyou, & Carter, Emily A., E-mail: eac@princeton.edu. Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors. United States. doi:10.1063/1.4869867.
Shin, Ilgyou, and Carter, Emily A., E-mail: eac@princeton.edu. Wed . "Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors". United States. doi:10.1063/1.4869867.
@article{osti_22253115,
title = {Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors},
author = {Shin, Ilgyou and Carter, Emily A., E-mail: eac@princeton.edu},
abstractNote = {We propose a new form of orbital-free (OF) kinetic energy density functional (KEDF) for semiconductors that is based on the Wang-Govind-Carter (WGC99) nonlocal KEDF. We enhance within the latter the semi-local von Weizsäcker KEDF term, which is exact for a single orbital. The enhancement factor we introduce is related to the extent to which the electron density is localized. The accuracy of the new KEDF is benchmarked against Kohn-Sham density functional theory (KSDFT) by comparing predicted energy differences between phases, equilibrium volumes, and bulk moduli for various semiconductors, along with metal-insulator phase transition pressures. We also compare point defect and (100) surface energies in silicon for a broad test of its applicability. This new KEDF accurately reproduces the exact non-interacting kinetic energy of KSDFT with only one additional adjustable parameter beyond the three parameters in the WGC99 KEDF; it exhibits good transferability between semiconducting to metallic silicon phases and between various III-V semiconductors without parameter adjustment. Overall, this KEDF is more accurate than previously proposed OF KEDFs (e.g., the Huang-Carter (HC) KEDF) for semiconductors, while the computational efficiency remains at the level of the WGC99 KEDF (several hundred times faster than the HC KEDF). This accurate, fast, and transferable new KEDF holds considerable promise for large-scale OFDFT simulations of metallic through semiconducting materials.},
doi = {10.1063/1.4869867},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 140,
place = {United States},
year = {2014},
month = {5}
}