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:
-
- Univ. of Florida, Gainesville, FL (United States). Quantum Theory Project, Dept. of Physics
- Univ. of Rochester, NY (United States). Lab. for Laser Energetics
- 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. https://doi.org/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. https://doi.org/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 = {Thu Jul 26 00:00:00 EDT 2018},
month = {Thu Jul 26 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 61 works
Citation information provided by
Web of Science
Web of Science
Figures / Tables:
FIG. 1: Pauli enhancement factors for LKT (a = 1.3) (red dot-dashed), VT84F (blue dashed), and APBEK (orange dotted).
All figures and tables
(10 total)
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Exact properties of the Pauli potential for the square root of the electron density and the kinetic energy functional
journal, July 1988
- Levy, Mel
- Physical Review A, Vol. 38, Issue 2
Transferable local pseudopotentials for magnesium, aluminum and silicon
journal, January 2008
- Huang, Chen; Carter, Emily A.
- Physical Chemistry Chemical Physics, Vol. 10, Issue 47
Explicit estimation of ground-state kinetic energies from electron densities
journal, October 1986
- Herring, Conyers
- Physical Review A, Vol. 34, Issue 4
Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment
journal, March 2004
- Zhou, Baojing; Alexander Wang, Yan; Carter, Emily A.
- Physical Review B, Vol. 69, Issue 12
Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
journal, December 2010
- Hung, Linda; Huang, Chen; Shin, Ilgyou
- Computer Physics Communications, Vol. 181, Issue 12
On the eigenfunctions of many-particle systems in quantum mechanics
journal, January 1957
- Kato, Tosio
- Communications on Pure and Applied Mathematics, Vol. 10, Issue 2
Nonlocal kinetic-energy-density functionals
journal, April 1996
- García-González, P.; Alvarellos, J. E.; Chacón, E.
- Physical Review B, Vol. 53, Issue 15
Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms
journal, May 2016
- Chen, Mohan; Jiang, Xiang-Wei; Zhuang, Houlong
- Journal of Chemical Theory and Computation, Vol. 12, Issue 6
Semiclassical Neutral Atom as a Reference System in Density Functional Theory
journal, May 2011
- Constantin, Lucian A.; Fabiano, E.; Laricchia, S.
- Physical Review Letters, Vol. 106, Issue 18
Zur Theorie der Kernmassen
journal, July 1935
- Weizs�cker, C. F. v.
- Zeitschrift f�r Physik, Vol. 96, Issue 7-8
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
journal, December 1979
- Levy, M.
- Proceedings of the National Academy of Sciences, Vol. 76, Issue 12
Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( O
journal, July 1993
- Barnett, Robert N.; Landman, Uzi
- Physical Review B, Vol. 48, Issue 4
Nonlocal kinetic energy functionals by functional integration
journal, May 2018
- Mi, Wenhui; Genova, Alessandro; Pavanello, Michele
- The Journal of Chemical Physics, Vol. 148, Issue 18
Finite Elastic Strain of Cubic Crystals
journal, June 1947
- Birch, Francis
- Physical Review, Vol. 71, Issue 11
On the atomic kinetic energy functionals with full Weizsacker correction
journal, February 1982
- Gázquez, J. L.; Robles, J.
- The Journal of Chemical Physics, Vol. 76, Issue 3
Exact differential equation for the density and ionization energy of a many-particle system
journal, November 1984
- Levy, Mel; Perdew, John P.; Sahni, Viraht
- Physical Review A, Vol. 30, Issue 5
Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso
journal, December 2014
- Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.
- Computer Physics Communications, Vol. 185, Issue 12
Generalized gradient approximation for the fermion kinetic energy as a functional of the density
journal, May 1992
- Perdew, John P.
- Physics Letters A, Vol. 165, Issue 1
Orbital-free density functional theory implementation with the projector augmented-wave method
journal, December 2014
- Lehtomäki, Jouko; Makkonen, Ilja; Caro, Miguel A.
- The Journal of Chemical Physics, Vol. 141, Issue 23
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
A B I NITIO M OLECULAR D YNAMICS WITH D ENSITY F UNCTIONAL T HEORY
journal, October 2002
- Tse, John S.
- Annual Review of Physical Chemistry, Vol. 53, Issue 1
Density Functional Theory
book, January 1990
- Dreizler, Reiner M.; Gross, Eberhard K. U.
- Springer Berlin, Heidelberg
Norm-Conserving Pseudopotentials
journal, November 1979
- Hamann, D. R.; Schlüter, M.; Chiang, C.
- Physical Review Letters, Vol. 43, Issue 20
The role of the kinetic energy density in approximations to the exchange energy
journal, April 2000
- Ernzerhof, M.
- Journal of Molecular Structure: THEOCHEM, Vol. 501-502
Nonlocal kinetic energy functional from the jellium-with-gap model: Applications to orbital-free density functional theory
journal, May 2018
- Constantin, Lucian A.; Fabiano, Eduardo; Della Sala, Fabio
- Physical Review B, Vol. 97, Issue 20
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
- Levy, Mel; Perdew, John P.
- Physical Review A, Vol. 32, Issue 4
Nonlocal kinetic energy functional for nonhomogeneous electron systems
journal, December 1985
- Chacón, E.; Alvarellos, J. E.; Tarazona, P.
- Physical Review B, Vol. 32, Issue 12
Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente
journal, January 1928
- Fermi, E.
- Zeitschrift f�r Physik, Vol. 48, Issue 1-2
Some open problems about Coulomb systems
book, January 1980
- Lieb, E. H.
- Mathematical Problems in Theoretical Physics
The calculation of atomic fields
journal, January 1927
- Thomas, L. H.
- Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 23, Issue 5
ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009
- Gonze, X.; Amadon, B.; Anglade, P. -M.
- Computer Physics Communications, Vol. 180, Issue 12
Orbital-free kinetic-energy functionals for first-principles molecular dynamics
journal, February 1994
- Smargiassi, Enrico; Madden, Paul A.
- Physical Review B, Vol. 49, Issue 8
Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
journal, April 2008
- Oliveira, Micael J. T.; Nogueira, Fernando
- Computer Physics Communications, Vol. 178, Issue 7
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
journal, October 2013
- Karasiev, Valentin V.; Chakraborty, Debajit; Shukruto, Olga A.
- Physical Review B, Vol. 88, Issue 16
Erratum: Orbital-free kinetic-energy density functionals with a density-dependent kernel [Phys. Rev. B 60 , 16 350 (1999)]
journal, August 2001
- Wang, Yan Alexander; Govind, Niranjan; Carter, Emily A.
- Physical Review B, Vol. 64, Issue 8
Orbital-free density functional theory for materials research
journal, January 2018
- Witt, William C.; del Rio, Beatriz G.; Dieterich, Johannes M.
- Journal of Materials Research, Vol. 33, Issue 7
Properties of constraint-based single-point approximate kinetic energy functionals
journal, December 2009
- Karasiev, V. V.; Jones, R. S.; Trickey, S. B.
- Physical Review B, Vol. 80, Issue 24
Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations
journal, September 2012
- Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.
- Physical Review B, Vol. 86, Issue 11
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
text, January 2013
- Karasiev, Valentin V.; Chakraborty, Debajit; Shukruto, Olga A.
- arXiv
Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
text, January 2014
- Lehtomäki, J.; Makkonen, I.; Caro, M. A.
- arXiv
The importance of finite-temperature exchange-correlation for warm dense matter calculations
text, January 2016
- Karasiev, Valentin V.; Calderín, Lázaro; Trickey, S. B.
- arXiv
Nonlocal Kinetic Energy Functionals By Functional Integration
text, January 2017
- Mi, Wenhui; Genova, Alessandro; Pavanello, Michele
- arXiv
Works referencing / citing this record:
Is it worthwhile to go beyond the local‐density approximation in subsystem density functional theory?
journal, December 2019
- Grimmel, Stephanie A.; Teodoro, Tiago Q.; Visscher, Lucas
- International Journal of Quantum Chemistry, Vol. 120, Issue 21
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
journal, January 2019
- Golub, Pavlo; Manzhos, Sergei
- Physical Chemistry Chemical Physics, Vol. 21, Issue 1
Quantum hydrodynamics for plasmas— Quo vadis ?
journal, September 2019
- Bonitz, M.; Moldabekov, Zh. A.; Ramazanov, T. S.
- Physics of Plasmas, Vol. 26, Issue 9
Upper bound to the gradient-based kinetic energy density of noninteracting electrons in an external potential
journal, August 2019
- Witt, William C.; Jiang, Kaili; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 151, Issue 6
Large-Z limit in atoms and solids from first principles
journal, December 2019
- Lehtomäki, Jouko; Lopez-Acevedo, Olga
- The Journal of Chemical Physics, Vol. 151, Issue 24
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.