Gibbs-Bogoliubov variational principle for Born-Oppenheimer systems

Journal Article · Sun Apr 15 04:00:00 EDT 1990 · Physical Review, A (General Physics); (USA)

DOI:https://doi.org/10.1103/PhysRevA.41.4496· OSTI ID:7095217

Girardeau, M D ^[1]

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1. Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (USA)

A form of the Gibbs-Bogoliubov statistical-mechanical variational principle is enunciated that is well adapted to systems in which the electrons are treated quantum mechanically but the nuclei may be treated classically. An initial variational solution for fixed nuclear positions yields a statistical Born-Oppenheimer potential that serves as input for a variational evaluation of the nuclear configurational free energy.

• OSTI ID: 7095217
• Journal Information: Physical Review, A (General Physics); (USA), Journal Name: Physical Review, A (General Physics); (USA) Vol. 41:8; ISSN PLRAA; ISSN 0556-2791
• Country of Publication: United States
• Language: English

Related Subjects

653001* -- Nuclear Theory-- Nuclear Structure
Moments
Spin
& Models
73 NUCLEAR PHYSICS AND RADIATION PHYSICS
BORN-OPPENHEIMER APPROXIMATION
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
FERMIONS
FREE ENERGY
LEPTONS
MANY-BODY PROBLEM
MATHEMATICAL MODELS
MECHANICS
NUCLEAR MODELS
PHYSICAL PROPERTIES
POTENTIALS
STATISTICAL MECHANICS
THERMODYNAMIC PROPERTIES
TWO-BODY PROBLEM
VARIATIONAL METHODS