Galerkin method for unsplit 3-D Dirac equation using atomically/kinetically balanced B-spline basis

A Galerkin method is developed to solve the time-dependent Dirac equation in prolate spheroidal coordinates for an electron-molecular two-center system. The initial state is evaluated from a variational principle using a kinetic/atomic balanced basis, which allows for an efficient and accurate determination of the Dirac spectrum and eigenfunctions. B-spline basis functions are used to obtain high accuracy. This numerical method is used to compute the energy spectrum of the two-center problem and then the evolution of eigenstate wavefunctions in an external electromagnetic field. (C) 2015 Elsevier Inc. All rights reserved.