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Title: Derivative discontinuity with localized Hartree-Fock potential

Authors:
 [1];  [2]
  1. Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan
  2. Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1229613
Grant/Contract Number:  
FG02-05ER46203
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Nazarov, V. U., and Vignale, G. Derivative discontinuity with localized Hartree-Fock potential. United States: N. p., 2015. Web. doi:10.1063/1.4928514.
Nazarov, V. U., & Vignale, G. Derivative discontinuity with localized Hartree-Fock potential. United States. doi:10.1063/1.4928514.
Nazarov, V. U., and Vignale, G. Fri . "Derivative discontinuity with localized Hartree-Fock potential". United States. doi:10.1063/1.4928514.
@article{osti_1229613,
title = {Derivative discontinuity with localized Hartree-Fock potential},
author = {Nazarov, V. U. and Vignale, G.},
abstractNote = {},
doi = {10.1063/1.4928514},
journal = {The Journal of Chemical Physics},
number = 6,
volume = 143,
place = {United States},
year = {2015},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4928514

Citation Metrics:
Cited by: 4 works
Citation information provided by
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Works referenced in this record:

Time-dependent effective potential and exchange kernel of homogeneous electron gas
journal, April 2013


Local density-functional theory of frequency-dependent linear response
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
journal, September 2014


Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Open-shell localized Hartree–Fock approach for an efficient effective exact-exchange Kohn–Sham treatment of open-shell atoms and molecules
journal, June 2003

  • Della Sala, Fabio; Görling, Andreas
  • The Journal of Chemical Physics, Vol. 118, Issue 23
  • DOI: 10.1063/1.1560132

Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
journal, January 1992


Many-electron self-interaction error in approximate density functionals
journal, November 2006

  • Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 125, Issue 20
  • DOI: 10.1063/1.2403848

Self-Interaction Errors in Density-Functional Calculations of Electronic Transport
journal, September 2005


Inhomogeneous Electron Gas
journal, November 1964


Optimized effective atomic central potential
journal, July 1976


Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
journal, May 1980


Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982


Time-dependent variational principle and self-consistent field equations
journal, September 1985

  • Nazarov, V. U.
  • Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 98, Issue 2
  • DOI: 10.1017/S0305004100063544

Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules
journal, October 2001

  • Della Sala, Fabio; Görling, Andreas
  • The Journal of Chemical Physics, Vol. 115, Issue 13
  • DOI: 10.1063/1.1398093

Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
journal, October 2011

  • Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.93

Density-Functional Theory of the Energy Gap
journal, November 1983


A Variational Approach to the Unipotential Many-Electron Problem
journal, April 1953


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

Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
journal, March 2013


Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange
journal, July 2013


Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation
journal, April 2008

  • Weimer, Martin; Della Sala, Fabio; Görling, Andreas
  • The Journal of Chemical Physics, Vol. 128, Issue 14
  • DOI: 10.1063/1.2868755

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983


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


Dynamical Correction to Linear Kohn-Sham Conductances from Static Density Functional Theory
journal, July 2013