Solving the SelfInteraction Problem in KohnSham Density Functional Theory. Application to Atoms
Previously, we proposed a computational methodology that addresses the elimination of the selfinteraction 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 our paper, we provide complete details of this selfinteraction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We also prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. We present the results of calculations of groundstate energies of atomic systems throughout the periodic table carried out within the exchangeonly mode.
 Authors:

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 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Publication Date:
 Report Number(s):
 LLNLJRNL635885
Journal ID: ISSN 00223697
 Grant/Contract Number:
 AC5207NA27344; AC0500OR22725
 Type:
 Accepted Manuscript
 Journal Name:
 Journal of Physics and Chemistry of Solids
 Additional Journal Information:
 Journal Volume: 75; Journal Issue: 5; Journal ID: ISSN 00223697
 Publisher:
 Elsevier
 Research Org:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Sponsoring Org:
 USDOE Office of Science (SC)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; C. Ab initio calculations; D. Electronic structure; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; D. Electronic structurec
 OSTI Identifier:
 1237552
 Alternate Identifier(s):
 OSTI ID: 1246694; OSTI ID: 1265406
Daene, M., Gonis, A., Nicholson, D. M., and Stocks, G. M.. Solving the SelfInteraction Problem in KohnSham Density Functional Theory. Application to Atoms. United States: N. p.,
Web. doi:10.1016/j.jpcs.2014.09.013.
Daene, M., Gonis, A., Nicholson, D. M., & Stocks, G. M.. Solving the SelfInteraction Problem in KohnSham Density Functional Theory. Application to Atoms. United States. doi:10.1016/j.jpcs.2014.09.013.
Daene, M., Gonis, A., Nicholson, D. M., and Stocks, G. M.. 2014.
"Solving the SelfInteraction Problem in KohnSham Density Functional Theory. Application to Atoms". United States.
doi:10.1016/j.jpcs.2014.09.013. https://www.osti.gov/servlets/purl/1237552.
@article{osti_1237552,
title = {Solving the SelfInteraction Problem in KohnSham Density Functional Theory. Application to Atoms},
author = {Daene, M. and Gonis, A. and Nicholson, D. M. and Stocks, G. M.},
abstractNote = {Previously, we proposed a computational methodology that addresses the elimination of the selfinteraction 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 our paper, we provide complete details of this selfinteraction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We also prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. We present the results of calculations of groundstate energies of atomic systems throughout the periodic table carried out within the exchangeonly mode.},
doi = {10.1016/j.jpcs.2014.09.013},
journal = {Journal of Physics and Chemistry of Solids},
number = 5,
volume = 75,
place = {United States},
year = {2014},
month = {10}
}