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Title: Solving the Self-Interaction Problem in Kohn-Sham Density Functional Theory. Application to Atoms

Journal Article · · Journal of Physics and Chemistry of Solids
 [1];  [1];  [2];  [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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In previous research, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohn–Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In this paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. Lastly, we present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC52-07NA27344; AC05-00OR22725
OSTI ID:
1237552
Alternate ID(s):
OSTI ID: 1246694; OSTI ID: 1265406
Report Number(s):
LLNL-JRNL-635885
Journal Information:
Journal of Physics and Chemistry of Solids, Vol. 75, Issue 5; ISSN 0022-3697
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

References (9)

Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Challenges for Density Functional Theory journal December 2011
Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn–Sham density functional theory journal May 2012
On a solution of the self-interaction problem in Kohn–Sham density functional theory journal October 2014
Orbital-dependent density functionals: Theory and applications journal January 2008
Zur wellenmechanischen Behandlung von Vielkörperproblemen journal January 1955
Orthonormal orbitals for the representation of an arbitrary density journal August 1981
Atomic structure in the Pauli-correlated approximation journal February 1992

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
C. Ab initio calculations
D. Electronic structure
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
D. Electronic structurec