skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Deorbitalized meta-GGA exchange-correlation functionals in solids

Abstract

Not provided.

Authors:
;
Publication Date:
Research Org.:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1540967
DOE Contract Number:  
SC0002139
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 11; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Mejia-Rodriguez, Daniel, and Trickey, S. B. Deorbitalized meta-GGA exchange-correlation functionals in solids. United States: N. p., 2018. Web. doi:10.1103/physrevb.98.115161.
Mejia-Rodriguez, Daniel, & Trickey, S. B. Deorbitalized meta-GGA exchange-correlation functionals in solids. United States. doi:10.1103/physrevb.98.115161.
Mejia-Rodriguez, Daniel, and Trickey, S. B. Sat . "Deorbitalized meta-GGA exchange-correlation functionals in solids". United States. doi:10.1103/physrevb.98.115161.
@article{osti_1540967,
title = {Deorbitalized meta-GGA exchange-correlation functionals in solids},
author = {Mejia-Rodriguez, Daniel and Trickey, S. B.},
abstractNote = {Not provided.},
doi = {10.1103/physrevb.98.115161},
journal = {Physical Review B},
issn = {2469-9950},
number = 11,
volume = 98,
place = {United States},
year = {2018},
month = {9}
}

Works referenced in this record:

Inhomogeneous Electron Gas
journal, November 1964


Density functionals for coulomb systems
journal, September 1983

  • Lieb, Elliott H.
  • International Journal of Quantum Chemistry, Vol. 24, Issue 3
  • DOI: 10.1002/qua.560240302

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


Fourth-order gradient corrections to the exchange-only energy functional: Importance of 2 n contributions
journal, October 1994


Exchange-correlation density functional beyond the gradient approximation
journal, January 1998


Determining and extending the domain of exchange and correlation functionals
journal, February 1995

  • Proynov, E. I.; Ruiz, E.; Vela, A.
  • International Journal of Quantum Chemistry, Vol. 56, Issue S29
  • DOI: 10.1002/qua.560560808

Laplacian-based models for the exchange energy
journal, June 2012

  • Cancio, A. C.; Wagner, Chris E.; Wood, Shaun A.
  • International Journal of Quantum Chemistry, Vol. 112, Issue 24
  • DOI: 10.1002/qua.24230

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
journal, August 2012

  • Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn
  • The Journal of Chemical Physics, Vol. 137, Issue 5
  • DOI: 10.1063/1.4742312

The calculation of atomic fields
journal, January 1927

  • Thomas, L. H.
  • Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 23, Issue 5
  • DOI: 10.1017/S0305004100011683

Zur Theorie der Kernmassen
journal, July 1935

  • Weizs�cker, C. F. v.
  • Zeitschrift f�r Physik, Vol. 96, Issue 7-8
  • DOI: 10.1007/BF01337700

Exact Kohn-Sham Exchange Potential in Semiconductors
journal, September 1997


Comparison between optimized effective potential and Kohn–Sham methods
journal, March 2008


More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
journal, May 2016


Understanding band gaps of solids in generalized Kohn–Sham theory
journal, March 2017

  • Perdew, John P.; Yang, Weitao; Burke, Kieron
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 11
  • DOI: 10.1073/pnas.1621352114

Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
journal, November 2017


Semilocal density functional obeying a strongly tightened bound for exchange
journal, January 2015

  • Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 3
  • DOI: 10.1073/pnas.1423145112

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003


Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X Approximation
journal, January 2018

  • Bienvenu, Alyssa V.; Knizia, Gerald
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 3
  • DOI: 10.1021/acs.jctc.7b01083

Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
journal, April 2007


Variational fitting methods for electronic structure calculations
journal, November 2010


Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory
journal, November 2015


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model
journal, May 2001

  • Alchagirov, Alim B.; Perdew, John P.; Boettger, Jonathan C.
  • Physical Review B, Vol. 63, Issue 22
  • DOI: 10.1103/PhysRevB.63.224115

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
journal, October 2016


Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
journal, May 2016

  • Tran, Fabien; Stelzl, Julia; Blaha, Peter
  • The Journal of Chemical Physics, Vol. 144, Issue 20
  • DOI: 10.1063/1.4948636

Accurate local spin-polarized exchange potential: Reconciliation of generalized Slater and Kohn-Sham methods
journal, February 1992

  • Krieger, J. B.; Li, Yan; Iafrate, G. J.
  • International Journal of Quantum Chemistry, Vol. 41, Issue 3
  • DOI: 10.1002/qua.560410311

Precise density-functional method for periodic structures
journal, October 1991


Quadratic integration over the three-dimensional Brillouin zone
journal, September 1991


Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
journal, April 2017


Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions
journal, February 2018

  • Hermann, Jan; Tkatchenko, Alexandre
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 3
  • DOI: 10.1021/acs.jctc.7b01172

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
journal, September 2015


NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

A simple effective potential for exchange
journal, June 2006

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2213970

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009