title: Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions.
abstract: 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.affiliation: Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: James
authors.initials: J
authors.lastname: Brown
authors.affiliation: Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Tucker
authors.initials: T
authors.lastname: Carrington