Title of article :
Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework
Author/Authors :
Chermak، نويسنده , , E. and Mussard، نويسنده , , B. and ءngyلn، نويسنده , , J.G. and Reinhardt، نويسنده , , P.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
8
From page :
162
To page :
169
Abstract :
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited determinants, the dispersion-only approximation, which avoids counterpoise-corrected monomer caculations, is shown to be particularly interesting in this context, which we apply to the random-phase approximation. The approach has been tested on dimers of formamide, water, methane and benzene.
Journal title :
Chemical Physics Letters
Serial Year :
2012
Journal title :
Chemical Physics Letters
Record number :
1933835
Link To Document :
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