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

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:
Grant/Contract Number:
NA0001944; SC0002139
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)
Research Org:
Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1465779
Alternate Identifier(s):
OSTI ID: 1461718

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., 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.. 2018. "A simple generalized gradient approximation for the noninteracting kinetic energy density functional". United States. doi:10.1103/PhysRevB.98.041111.
@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}
}

Works referenced in this record:

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965