An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method

•An optimised finite element discrete variable representation method is proposed.•The method is tested by solving one and two dimensional Schrödinger equations.•The method is quite efficient in solving the molecular Schrödinger equation.•It is very easy to generalise the method to multidimensional problems.

The Lobatto discrete variable representation (LDVR) proposed by Manoloupolos and Wyatt (1988) has unique features but has not been generally applied in the field of chemical dynamics. Instead, it has popular application in solving atomic physics problems, in combining with the finite element method (FE-DVR), due to its inherent abilities for treating the Coulomb singularity in spherical coordinates. In this work, an efficient phase optimisation and variable mapping procedure is proposed to improve the grid efficiency of the LDVR/FE-DVR method, which makes it not only be competing with the popular DVR methods, such as the Sinc-DVR, but also keep its advantages for treating with the Coulomb singularity. The method is illustrated by calculations for one-dimensional Coulomb potential, and the vibrational states of one-dimensional Morse potential, two-dimensional Morse potential and two-dimensional Henon-Heiles potential, which prove the efficiency of the proposed scheme and promise more general applications of the LDVR/FE-DVR method.

Graphical abstractDownload full-size image