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

Journal Article · · Physical Review B
 [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
+ Show Author Affiliations

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.

Research Organization:
Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0001944; SC0002139
OSTI ID:
1465779
Alternate ID(s):
OSTI ID: 1461718
Journal Information:
Physical Review B, Vol. 98, Issue 4; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 61 works
Citation information provided by
Web of Science

References (40)

Exact properties of the Pauli potential for the square root of the electron density and the kinetic energy functional journal July 1988
Transferable local pseudopotentials for magnesium, aluminum and silicon journal January 2008
Explicit estimation of ground-state kinetic energies from electron densities journal October 1986
Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment journal March 2004
Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations journal December 2010
On the eigenfunctions of many-particle systems in quantum mechanics journal January 1957
Nonlocal kinetic-energy-density functionals journal April 1996
Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms journal May 2016
Semiclassical Neutral Atom as a Reference System in Density Functional Theory journal May 2011
Zur Theorie der Kernmassen journal July 1935
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem journal December 1979
Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( H 2 O ) 2 journal July 1993
Nonlocal kinetic energy functionals by functional integration journal May 2018
On the atomic kinetic energy functionals with full Weizsacker correction journal February 1982
Exact differential equation for the density and ionization energy of a many-particle system journal November 1984
Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso journal December 2014
Generalized gradient approximation for the fermion kinetic energy as a functional of the density journal May 1992
Orbital-free density functional theory implementation with the projector augmented-wave method journal December 2014
Inhomogeneous Electron Gas journal November 1964
A B I NITIO M OLECULAR D YNAMICS WITH D ENSITY F UNCTIONAL T HEORY journal October 2002
Norm-Conserving Pseudopotentials journal November 1979
The role of the kinetic energy density in approximations to the exchange energy journal April 2000
Nonlocal kinetic energy functional from the jellium-with-gap model: Applications to orbital-free density functional theory journal May 2018
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms journal October 1985
Nonlocal kinetic energy functional for nonhomogeneous electron systems journal December 1985
Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente journal January 1928
The calculation of atomic fields journal January 1927
ABINIT: First-principles approach to material and nanosystem properties journal December 2009
Orbital-free kinetic-energy functionals for first-principles molecular dynamics journal February 1994
Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine journal April 2008
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations journal October 2013
Erratum: Orbital-free kinetic-energy density functionals with a density-dependent kernel [Phys. Rev. B 60 , 16 350 (1999)] journal August 2001
Orbital-free density functional theory for materials research journal January 2018
Properties of constraint-based single-point approximate kinetic energy functionals journal December 2009
Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations journal September 2012
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations text January 2013
Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method text January 2014
The importance of finite-temperature exchange-correlation for warm dense matter calculations text January 2016
Nonlocal Kinetic Energy Functionals By Functional Integration text January 2017

Cited By (5)

Is it worthwhile to go beyond the local‐density approximation in subsystem density functional theory? journal December 2019
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning journal January 2019
Quantum hydrodynamics for plasmas— Quo vadis ? journal September 2019
Upper bound to the gradient-based kinetic energy density of noninteracting electrons in an external potential journal August 2019
Large-Z limit in atoms and solids from first principles journal December 2019

Figures / Tables (10)

FIG. 1(p. 2)figure FIG. 1
FIG. 2(p. 3)figure FIG. 2
FIG. 3(p. 3)figure FIG. 3
TABLE I(p. 3)table TABLE I
TABLE I(p. 6)table TABLE I
FIG. 1(p. 7)figure FIG. 1
FIG. 2(p. 8)figure FIG. 2
FIG. 3(p. 8)figure FIG. 3
TABLE II(p. 9)table TABLE II
TABLE III(p. 10)table TABLE III

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