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Developing the random phase approximation into a practical post-Kohn–Sham correlation model
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10.1063/1.2977789
By Filipp Furche1,a)
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Affiliations:
1 Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA
a) Electronic mail: filipp.furche@uci.edu.
J. Chem. Phys. 129, 114105 (2008)
/content/aip/journal/jcp/129/11/10.1063/1.2977789
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2977789
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## Tables

Table I.

Performance of the Newton–Schulz iteration for computing . is the dimension of particle-hole vector space of the specified irreducible representation of the molecular point group, denotes the condition number, and the number of iterations required for , where the residual norm is defined in the Appendix. denotes the difference in the correlation energies in Hartrees computed from Eq. (44) using the Newton–Schulz iteration and Eq. (17) using diagonalization . The PBE GGA (Ref. 43) and cc-pVQZ (Refs. 44 and 45) basis sets were used to compute the KS ground state structure and KS orbitals (Ref. 46). Very fine grids [size 5 (Ref. 58)] were used in the PBE calculations.

/content/aip/journal/jcp/129/11/10.1063/1.2977789
2008-09-17
2014-04-24

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