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Title: A simple generalized gradient approximation for the noninteracting kinetic energy density functional

Abstract

A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of constraint-based construction to the essential properties of pseudo-densities from the pseudo-potentials that are essential in plane-wave-basis ab initio molecular dynamics. This contrasts with constraining to the qualitatively different Kato-cusp-condition densities. The single parameter in the new functional is calibrated by satisfying Pauli potential positivity constraints for pseudo-atom densities. Finally, in static lattice tests on simple metals and semiconductors, the new LKT functional outperforms the previous best constraint-based GGA functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), is generally superior to a recently proposed meta-GGA, is reasonably competitive with parametrized two-point functionals, and is substantially faster.

Authors:
 [1];  [2];  [3]
  1. Univ. of Florida, Gainesville, FL (United States). Quantum Theory Project, Dept. of Physics
  2. Univ. of Rochester, NY (United States). Lab. for Laser Energetics
  3. Univ. of Florida, Gainesville, FL (United States). Quantum Theory Project, Dept. of Physics and Dept. of Chemistry
Publication Date:
Research Org.:
Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1465779
Alternate Identifier(s):
OSTI ID: 1461718
Grant/Contract Number:  
NA0001944; SC0002139
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Luo, Kai, Karasiev, Valentin V., and Trickey, S. B. A simple generalized gradient approximation for the noninteracting kinetic energy density functional. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.98.041111.
Luo, Kai, Karasiev, Valentin V., & Trickey, S. B. A simple generalized gradient approximation for the noninteracting kinetic energy density functional. United States. doi:10.1103/PhysRevB.98.041111.
Luo, Kai, Karasiev, Valentin V., and Trickey, S. B. Thu . "A simple generalized gradient approximation for the noninteracting kinetic energy density functional". United States. doi:10.1103/PhysRevB.98.041111. https://www.osti.gov/servlets/purl/1465779.
@article{osti_1465779,
title = {A simple generalized gradient approximation for the noninteracting kinetic energy density functional},
author = {Luo, Kai and Karasiev, Valentin V. and Trickey, S. B.},
abstractNote = {A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of constraint-based construction to the essential properties of pseudo-densities from the pseudo-potentials that are essential in plane-wave-basis ab initio molecular dynamics. This contrasts with constraining to the qualitatively different Kato-cusp-condition densities. The single parameter in the new functional is calibrated by satisfying Pauli potential positivity constraints for pseudo-atom densities. Finally, in static lattice tests on simple metals and semiconductors, the new LKT functional outperforms the previous best constraint-based GGA functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), is generally superior to a recently proposed meta-GGA, is reasonably competitive with parametrized two-point functionals, and is substantially faster.},
doi = {10.1103/PhysRevB.98.041111},
journal = {Physical Review B},
number = 4,
volume = 98,
place = {United States},
year = {2018},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

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Cited by: 5 works
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Figures / Tables:

FIG. 1 FIG. 1: Pauli enhancement factors for LKT (a = 1.3) (red dot-dashed), VT84F (blue dashed), and APBEK (orange dotted).

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