Variational estimates using a discrete variable representation

Journal Article · Wed Sep 01 00:00:00 EDT 2004 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.70.032503· OSTI ID:20646041

Lombardi, M; Barletta, P; Kievsky, A ^[1]

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1. Istituto Nazionale di Fisica Nucleare, Via Buonarroti 2, 56100 Pisa (Italy)

The advantage of using a discrete variable representation (DVR) is that the Hamiltonian of two interacting particles can be constructed in a very simple form. However, the DVR Hamiltonian is approximate and, as a consequence, the results cannot be considered as variational ones. We will show that the variational character of the results can be restored by performing a reduced number of integrals. In practice, for a variational description of the lowest n bound states only n(n+1)/2 integrals are necessary whereas D(D+1)/2 integrals are enough for the scattering states (D is the dimension of the S matrix). Applications of the method to the study of dimers of He, Ne and Ar, for both bound and scattering states, are presented.

• OSTI ID: 20646041
• Journal Information: Physical Review. A, Vol. 70, Issue 3; Other Information: DOI: 10.1103/PhysRevA.70.032503; (c) 2004 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ARGON
BINDING ENERGY
BOUND STATE
DIMERS
HAMILTONIANS
HELIUM
INTEGRALS
MOLECULES
NEON
S MATRIX
SCATTERING
VARIATIONAL METHODS