Semiclassical electron correlation operator

The Journal of Chemical Physics
Vitaly A Rassolov

Abstract

The concept of the correlation operator, introduced 10 years ago as a possible method to model the electron correlation effects with single determinant wave functions [Rassolov, J. Chem. Phys. 110, 3672 (1999)], is revisited. We derive a semiclassical limit of the correlation operator in weakly correlated systems and give its coordinate space representation. Application of this operator to the atomic systems, such as computations of energies of the neutral atoms, energies of the cations, and spin states energy gaps, demonstrates capabilities and limitations of this concept.

References

Dec 1, 1991·Physical Review. a·E R DavidsonC F Fischer
Apr 20, 2005·The Journal of Chemical Physics·P M W Gill, D P O'Neill
Jan 28, 2006·The Journal of Chemical Physics·Stefan Grimme
Feb 17, 2006·Physical Chemistry Chemical Physics : PCCP·Peter M W GillNicholas A Besley
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon
Oct 16, 2007·The Journal of Chemical Physics·Deborah L CrittendenPeter M W Gill
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Mar 19, 2009·The Journal of Chemical Physics·Maria C LindHenry F Schaefer
May 2, 2009·The Journal of Chemical Physics·Jason K PearsonPeter M W Gill

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Citations

Sep 21, 2013·The Journal of Chemical Physics·Bryan Nichols, Vitaly A Rassolov
Jul 27, 2011·The Journal of Chemical Physics·Vitaly A Rassolov

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