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arXiv · 1507.07398

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

F. Fillion-Gourdeau·E. Lorin·A. D. Bandrauk
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Abstract

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.

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F. Fillion-Gourdeau, E. Lorin, A. D. Bandrauk. 2015-07-27. Galerkin method for unsplit 3-D Dirac equation using atomically/kinetically balanced B-spline basis. https://doi.org/10.1016/j.jcp.2015.11.024

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