Variational functional for transition amplitudes: Improving the time-dependent Hartree-Fock method
Journal Article
·
· Phys. Rev. A; (United States)
A variational expression is introduced for transition amplitudes, that is invariant under time reversal and is independent of the phases of trial states. With the use of time-dependent Hartree-Fock (TDHF) wave functions and a linear combination of atomic orbitals, exact numerical results for He+He/sup 2 +/..-->..He/sup +/+He/sup +/ obtained within a small basis set, are compared with results from the variational functional. The variational procedure leads to a very substantial improvement over the standard TDHF results.
- Research Organization:
- Departments of Chemistry and of Physics, University of Florida, Gainesville, Florida 32611
- OSTI ID:
- 5572476
- Journal Information:
- Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 33:6; ISSN PLRAA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
AMPLITUDES
ATOM COLLISIONS
CHARGE EXCHANGE
CHARGED PARTICLES
COLLISIONS
COMPARATIVE EVALUATIONS
ELEMENTS
FLUIDS
GASES
HARTREE-FOCK METHOD
HELIUM
HELIUM IONS
INVARIANCE PRINCIPLES
ION COLLISIONS
ION-ATOM COLLISIONS
IONS
NONMETALS
RARE GASES
T INVARIANCE
TIME DEPENDENCE
TRANSITION AMPLITUDES
VARIATIONAL METHODS
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
AMPLITUDES
ATOM COLLISIONS
CHARGE EXCHANGE
CHARGED PARTICLES
COLLISIONS
COMPARATIVE EVALUATIONS
ELEMENTS
FLUIDS
GASES
HARTREE-FOCK METHOD
HELIUM
HELIUM IONS
INVARIANCE PRINCIPLES
ION COLLISIONS
ION-ATOM COLLISIONS
IONS
NONMETALS
RARE GASES
T INVARIANCE
TIME DEPENDENCE
TRANSITION AMPLITUDES
VARIATIONAL METHODS