Derivative discontinuity with localized Hartree-Fock potential

Nazarov, V. U.; Vignale, G.

doi:10.1063/1.4928514

Title: Derivative discontinuity with localized Hartree-Fock potential

Journal Article · Fri Aug 14 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4928514· OSTI ID:1229613

Nazarov, V. U. ^[1]; Vignale, G. ^[2]

Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan
Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-05ER46203

OSTI ID:: 1229613

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 143 Journal Issue: 6; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (24)

Time-dependent effective potential and exchange kernel of homogeneous electron gas Nazarov, V. U. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165125	journal	April 2013
Local density-functional theory of frequency-dependent linear response Gross, E. K. U.; Kohn, Walter Physical Review Letters, Vol. 55, Issue 26 https://doi.org/10.1103/PhysRevLett.55.2850	journal	December 1985
Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential Levy, Mel; Zahariev, Federico Physical Review Letters, Vol. 113, Issue 11 https://doi.org/10.1103/PhysRevLett.113.113002	journal	September 2014
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Open-shell localized Hartree–Fock approach for an efficient effective exact-exchange Kohn–Sham treatment of open-shell atoms and molecules Della Sala, Fabio; Görling, Andreas The Journal of Chemical Physics, Vol. 118, Issue 23 https://doi.org/10.1063/1.1560132	journal	June 2003
Many-electron self-interaction error in approximate density functionals Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2403848	journal	November 2006
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Self-Interaction Errors in Density-Functional Calculations of Electronic Transport Toher, C.; Filippetti, A.; Sanvito, S. Physical Review Letters, Vol. 95, Issue 14 https://doi.org/10.1103/PhysRevLett.95.146402	journal	September 2005
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
Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases Zangwill, A.; Soven, Paul Physical Review A, Vol. 21, Issue 5 https://doi.org/10.1103/PhysRevA.21.1561	journal	May 1980
Quantum Theory of the Electron Liquid Giuliani, Gabriele; Vignale, Giovanni https://doi.org/10.1017/CBO9780511619915	book	August 2012
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
Time-dependent variational principle and self-consistent field equations Nazarov, V. U. Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 98, Issue 2 https://doi.org/10.1017/S0305004100063544	journal	September 1985
Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules Della Sala, Fabio; Görling, Andreas The Journal of Chemical Physics, Vol. 115, Issue 13 https://doi.org/10.1063/1.1398093	journal	October 2001
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.93	journal	October 2011
The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules Sala, Fabio Della Theoretical Chemistry Accounts, Vol. 117, Issue 5-6 https://doi.org/10.1007/s00214-006-0218-x	journal	December 2006
Density-Functional Theory of the Energy Gap Sham, L. J.; Schlüter, M. Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1888	journal	November 1983
A Variational Approach to the Unipotential Many-Electron Problem Sharp, R. T.; Horton, G. K. Physical Review, Vol. 90, Issue 2 https://doi.org/10.1103/PhysRev.90.317	journal	April 1953
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
Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange Ryabinkin, Ilya G.; Kananenka, Alexei A.; Staroverov, Viktor N. Physical Review Letters, Vol. 111, Issue 1 https://doi.org/10.1103/PhysRevLett.111.013001	journal	July 2013
Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation Weimer, Martin; Della Sala, Fabio; Görling, Andreas The Journal of Chemical Physics, Vol. 128, Issue 14 https://doi.org/10.1063/1.2868755	journal	April 2008
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Perdew, John P.; Levy, Mel Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1884	journal	November 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
Dynamical Correction to Linear Kohn-Sham Conductances from Static Density Functional Theory Kurth, S.; Stefanucci, G. Physical Review Letters, Vol. 111, Issue 3 https://doi.org/10.1103/PhysRevLett.111.030601	journal	July 2013

Similar Records

Derivative discontinuity with localized Hartree-Fock potential

Journal Article · Fri Aug 14 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1229613

Nazarov, V. U.; Vignale, G.

EQUIVALENT LOCAL POTENTIALS DERIVED FROM HARTREE--FOCK CALCULATIONS.

Journal Article · Thu Jan 01 00:00:00 EST 1970 · Ann. Phys. (N. Y.) 58: 504-28(Jun 1970). · OSTI ID:1229613

Coz, M; MacKellar, A D; Arnold, L G

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

Journal Article · Tue Dec 09 00:00:00 EST 2014 · The Journal of Chemical Physics · OSTI ID:1229613

Eich, F. G.; Hellgren, Maria

Title: Derivative discontinuity with localized Hartree-Fock potential

Citation Formats

References (24)

Similar Records

Related Subjects