+ Site Statistics
+ Search Articles
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ PDF Full Text
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Translate
+ Recently Requested

Kohn-Sham effective potentials for spin-polarized atomic systems

Kohn-Sham effective potentials for spin-polarized atomic systems

Physical Review. A, Atomic, Molecular, and Optical Physics 54(3): 1910-1921

(PDF emailed within 0-6 h: $19.90)

Accession: 046508884

Download citation: RISBibTeXText

PMID: 9913679

DOI: 10.1103/PhysRevA.54.1910

Related references

Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory. Journal of Chemical Physics 133(14): 144105-144105, 2010

Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods. Journal of Computational Chemistry 37(22): 2081-2090, 2016

Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems. Physical Review. A, Atomic, Molecular, and Optical Physics 54(5): 3939-3947, 1996

Optimized unrestricted Kohn-Sham potentials from ab initio spin densities. Journal of Chemical Physics 138(4): 044111-044111, 2013

Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory. Physical Review. A, Atomic, Molecular, and Optical Physics 45(1): 101-126, 1992

Self-consistent calculations of atomic properties using self-interaction-free exchange-only Kohn-Sham potentials. Physical Review. A, Atomic, Molecular, and Optical Physics 47(1): 165-181, 1993

Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials. Physical Review Letters 115(8): 083001-083001, 2015

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets. Journal of Chemical Physics 148(3): 034105-034105, 2018

Determination of Kohn-Sham effective potentials from electron densities using the differential virial theorem. Journal of Chemical Physics 137(16): 164113-164113, 2012

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation. Journal of Chemical Physics 140(5): 054516-054516, 2014

Hierarchy of model Kohn-Sham potentials for orbital-dependent functionals: a practical alternative to the optimized effective potential method. Journal of Chemical Physics 140(18): 18a535-18a535, 2014

Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space. Proceedings of the National Academy of Sciences of the United States of America 112(50): 15285-15290, 2015

The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies. Physical Chemistry Chemical Physics 15(39): 16408-16425, 2013

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory. Journal of Chemical Physics 139(16): 164101-164101, 2013

Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules. Journal of Physical Chemistry. A 116(14): 3728-3738, 2012