4.8 Article

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

Journal

PHYSICAL REVIEW LETTERS
Volume 120, Issue 1, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.120.013001

Keywords

-

Funding

  1. National Science Centre of Poland [DEC-2012/07/E/ST4/03023]

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An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one-and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M-5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

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