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Fluctuation-dissipation theorem density-functional theory
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10.1063/1.1884112
/content/aip/journal/jcp/122/16/10.1063/1.1884112
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/16/10.1063/1.1884112

Figures

Image of FIG. 1.
FIG. 1.

Van der Waals interaction in the helium dimer. Energies are computed using two functionals, BP86 and PBE0, using either the fluctuation-dissipation theorem (FDT-BP86 and FDT-PBE0) or conventional means. The RPA results computed using BP86 orbitals are presented for comparison. Experimental results are from Ref. 70. Triangles denote accurate ab initio results from Ref. 71.

Image of FIG. 2.
FIG. 2.

Van der Waals interaction in HeNe. Energies are computed using the PBE0 functional using either the fluctuation-dissipation theorem (FDT-DFT) or conventional means (DFT). Experimental results are from Ref. 72.

Tables

Generic image for table
Table I.

Basis set dependence of the correlation energy of using the PBE functional in the FDT-DFT scheme. The first three columns refer to the total molecular correlation energy, while the last three refer to the correlation contribution to the binding energy. “Raw” refers to the unextrapolated result, and subsequent columns give various extrapolations based on the raw results. Energies are in kcal/mol. The experimental result corresponds to a total correlation energy of and a relative correlation energy of (Ref. 48).

Generic image for table
Table II.

FDT-DFT atomization energies (in kcal/mol) using various approximate functionals. Molecules which have an error greater than twice the standard deviation for the given method are indicated in bold. RPA energies are computed using PBE orbitals. Experimental values (including zero-point vibrational corrections) are from Ref. 52.

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/content/aip/journal/jcp/122/16/10.1063/1.1884112
2005-04-26
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fluctuation-dissipation theorem density-functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/16/10.1063/1.1884112
10.1063/1.1884112
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