期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 307, 期 -, 页码 122-145出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2015.11.024
关键词
Dirac equation; Prolate spheroidal coordinates; Two-center system; Galerkin method; Variational method; B-spline basis set; Atomic/kinetic balance
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.
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