A coherent discrete variable representation method for multidimensional systems in physics.
A coherent discrete variable representation (ZDVR) is proposed for constructing a multidimensional potential-optimized DVR basis. The multidimensional quadrature pivots are obtained by diagonalizing a complex coordinate operator matrix in a finite basis set, which is spanned by the lowest eigenstates of a two-dimensional reference Hamiltonian. Here a c-norm condition is used in the diagonalization procedure. The orthonormal eigenvectors define a collocation matrix connecting the localized ZDVR basis functions and the finite basis set. The method is applied to two vibrational models for computing the lowest bound states. Results show that the ZDVR method provides exponential convergence and accurate energies. Finally, a zeroth-order approximation method is also derived.
Yu
Hua-Gen
HG
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973-5000, USA. hgy@bnl.gov