The generalized discrete variable representation. An optimal design

Journal Article · Tue Oct 01 04:00:00 EDT 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.471986· OSTI ID:385649

Szalay, V ^[1]

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1. Research Laboratory for Crystal Physics, Hungarian Academy of Sciences, P.O. Box 132, H-1502 Budapest (Hungary)

The generalized discrete variable representation, as opposed to the discrete variable representation, of a Hamiltonian is such that it can give accurate eigenvalues of the Hamiltonian even if non-Gaussian quadrature points and weights are used in its construction. A new method of building up the generalized discrete variable representation of a Hamiltonian has been described and its properties have been analyzed. This new method appears to be optimal, meaning that no other design based on the same points, weights, and basis functions can be conceived which would give more accurate eigenvalues. Numerical calculations have revealed that, remarkable accuracy can be achieved even with general, non-Gaussian quadrature points and weights. {copyright} {ital 1996 American Institute of Physics.}

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 385649
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ANGULAR DISTRIBUTION
ATOM-MOLECULE COLLISIONS
CARBON
CHEMICAL REACTION KINETICS
ETHYLENE
HAMILTONIANS
MASS SPECTROSCOPY
MOLECULAR BEAMS
MOLECULAR MOTION
NUMERICAL SOLUTION
OPTIMIZATION
POTENTIAL ENERGY SURFACES
TIME-OF-FLIGHT METHOD