Faddeev random-phase approximation for molecules

Journal Article · Fri Apr 15 04:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.042517· OSTI ID:21544624

Degroote, Matthias; Van Neck, Dimitri ^[1]; Barbieri, Carlo ^[2]

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1. Center for Molecular Modeling, Technologiepark 903, B-9052 Zwijnaarde (Belgium)
2. Department of Physics, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford GU2 7XH (United Kingdom)

The Faddeev random-phase approximation is a Green's function technique that makes use of Faddeev equations to couple the motion of a single electron to the two-particle-one-hole and two-hole-one-particle excitations. This method goes beyond the frequently used third-order algebraic diagrammatic construction method: all diagrams involving the exchange of phonons in the particle-hole and particle-particle channel are retained, but the phonons are now described at the level of the random-phase approximation, which includes ground-state correlations, rather than at the Tamm-Dancoff approximation level, where ground-state correlations are excluded. Previously applied to atoms, this paper presents results for small molecules at equilibrium geometry.

• OSTI ID: 21544624
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 4 Vol. 83; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
ATOMS
CALCULATION METHODS
CORRELATIONS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EQUATIONS
EQUILIBRIUM
EXCITATION
FADDEEV EQUATIONS
FUNCTIONS
GREEN FUNCTION
GROUND STATES
MOLECULES
PARTICLES
RANDOM PHASE APPROXIMATION