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Title: Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions

Although phase-space localized Gaussians are themselves poor basis functions, they can be used to effectively contract a discrete variable representation basis [A. Shimshovitz and D. J. Tannor, Phys. Rev. Lett. 109, 070402 (2012)]. This works despite the fact that elements of the Hamiltonian and overlap matrices labelled by discarded Gaussians are not small. By formulating the matrix problem as a regular (i.e., not a generalized) matrix eigenvalue problem, we show that it is possible to use an iterative eigensolver to compute vibrational energy levels in the Gaussian basis.
Authors:
;  [1]
  1. Chemistry Department, Queen’s University, Kingston, Ontario K7L 3N6 (Canada)
Publication Date:
OSTI Identifier:
22493442
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; EIGENVALUES; ENERGY LEVELS; GAUSS FUNCTION; HAMILTONIANS; ITERATIVE METHODS; PHASE SPACE; VIBRATIONAL STATES