Deorbitalized meta-GGA exchange-correlation functionals in solids

Mejia-Rodriguez, Daniel; Trickey, S. B.

doi:10.1103/physrevb.98.115161

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

Journal Article · Sat Sep 01 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.98.115161· OSTI ID:1540967

Mejia-Rodriguez, Daniel; Trickey, S. B.

Not provided.

Cite

Export

Save

Research Organization:: Univ. of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0002139

OSTI ID:: 1540967

Journal Information:: Physical Review B, Vol. 98, Issue 11; ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (42)

Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem Levy, M. Proceedings of the National Academy of Sciences, Vol. 76, Issue 12 https://doi.org/10.1073/pnas.76.12.6062	journal	December 1979
Density functionals for coulomb systems Lieb, Elliott H. International Journal of Quantum Chemistry, Vol. 24, Issue 3 https://doi.org/10.1002/qua.560240302	journal	September 1983
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Density Functional Theory Engel, Eberhard; Dreizler, Reiner M. Theoretical and Mathematical Physics https://doi.org/10.1007/978-3-642-14090-7	book	January 2011
Fourth-order gradient corrections to the exchange-only energy functional: Importance of $\nabla^{2}$ n contributions Engel, E.; Vosko, S. H. Physical Review B, Vol. 50, Issue 15 https://doi.org/10.1103/PhysRevB.50.10498	journal	October 1994
Exchange-correlation density functional beyond the gradient approximation Filatov, Michael; Thiel, Walter Physical Review A, Vol. 57, Issue 1 https://doi.org/10.1103/PhysRevA.57.189	journal	January 1998
Determining and extending the domain of exchange and correlation functionals Proynov, E. I.; Ruiz, E.; Vela, A. International Journal of Quantum Chemistry, Vol. 56, Issue S29 https://doi.org/10.1002/qua.560560808	journal	February 1995
Laplacian-based models for the exchange energy Cancio, A. C.; Wagner, Chris E.; Wood, Shaun A. International Journal of Quantum Chemistry, Vol. 112, Issue 24 https://doi.org/10.1002/qua.24230	journal	June 2012
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4742312	journal	August 2012
The calculation of atomic fields Thomas, L. H. Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 23, Issue 5 https://doi.org/10.1017/S0305004100011683	journal	January 1927
Zur Theorie der Kernmassen Weizs�cker, C. F. v. Zeitschrift f�r Physik, Vol. 96, Issue 7-8 https://doi.org/10.1007/BF01337700	journal	July 1935
Exact Kohn-Sham Exchange Potential in Semiconductors Städele, M.; Majewski, J. A.; Vogl, P. Physical Review Letters, Vol. 79, Issue 11 https://doi.org/10.1103/PhysRevLett.79.2089	journal	September 1997
Comparison between optimized effective potential and Kohn–Sham methods Heßelmann, Andreas; Görling, Andreas Chemical Physics Letters, Vol. 455, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.02.042	journal	March 2008
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme Yang, Zeng-hui; Peng, Haowei; Sun, Jianwei Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.205205	journal	May 2016
Understanding band gaps of solids in generalized Kohn–Sham theory Perdew, John P.; Yang, Weitao; Burke, Kieron Proceedings of the National Academy of Sciences, Vol. 114, Issue 11 https://doi.org/10.1073/pnas.1621352114	journal	March 2017
Semilocal density functional obeying a strongly tightened bound for exchange Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn Proceedings of the National Academy of Sciences, Vol. 112, Issue 3 https://doi.org/10.1073/pnas.1423145112	journal	January 2015
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X Approximation Bienvenu, Alyssa V.; Knizia, Gerald Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b01083	journal	January 2018
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy Perdew, John P.; Constantin, Lucian A. Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.155109	journal	April 2007
Variational fitting methods for electronic structure calculations Dunlap, Brett I.; Rösch, Notker; Trickey, S. B. Molecular Physics, Vol. 108, Issue 21-23 https://doi.org/10.1080/00268976.2010.518982	journal	November 2010
Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory Zuniga-Gutierrez, Bernardo; Köster, Andreas M. Molecular Physics, Vol. 114, Issue 7-8 https://doi.org/10.1080/00268976.2015.1125026	journal	November 2015
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model Alchagirov, Alim B.; Perdew, John P.; Boettger, Jonathan C. Physical Review B, Vol. 63, Issue 22 https://doi.org/10.1103/PhysRevB.63.224115	journal	May 2001
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation Peng, Haowei; Yang, Zeng-Hui; Perdew, John P. Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevX.6.041005	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 Tran, Fabien; Stelzl, Julia; Blaha, Peter The Journal of Chemical Physics, Vol. 144, Issue 20 https://doi.org/10.1063/1.4948636	journal	May 2016
Accurate local spin-polarized exchange potential: Reconciliation of generalized Slater and Kohn-Sham methods Krieger, J. B.; Li, Yan; Iafrate, G. J. International Journal of Quantum Chemistry, Vol. 41, Issue 3 https://doi.org/10.1002/qua.560410311	journal	February 1992
Quadratic integration over the three-dimensional Brillouin zone Wiesenekker, G.; Baerends, E. J. Journal of Physics: Condensed Matter, Vol. 3, Issue 35 https://doi.org/10.1088/0953-8984/3/35/005	journal	September 1991
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory Tran, Fabien; Blaha, Peter The Journal of Physical Chemistry A, Vol. 121, Issue 17 https://doi.org/10.1021/acs.jpca.7b02882	journal	April 2017
Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions Hermann, Jan; Tkatchenko, Alexandre Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b01172	journal	February 2018
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
A simple effective potential for exchange Becke, Axel D.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 124, Issue 22 https://doi.org/10.1063/1.2213970	journal	June 2006
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009

Similar Records

Deorbitalized meta-GGA exchange-correlation functionals in solids

Journal Article · Fri Sep 28 00:00:00 EDT 2018 · Physical Review B · OSTI ID:1540967

Mejia-Rodriguez, Daniel; Trickey, S. B.

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

Journal Article · Wed Jun 14 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1540967

Yao, Yi; Kanai, Yosuke

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

Journal Article · Sun Dec 14 00:00:00 EST 2014 · Journal of Chemical Physics · OSTI ID:1540967

Hellgren, Maria

Related Subjects

Materials Science
Physics

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

Citation Formats

References (42)

Similar Records

Related Subjects