Galerkin method for unsplit 3-D Dirac equation using atomically/kinetically balanced B-spline basis
Journal Article
·
· Journal of Computational Physics
- Université du Québec, INRS – Énergie, Matériaux et Télécommunications, Varennes, J3X 1S2 (Canada)
- (Canada)
- School of Mathematics and Statistics, Carleton University, Ottawa, K1S 5B6 (Canada)
- Laboratoire de Chimie Théorique, Faculté des Sciences, Université de Sherbrooke, Sherbrooke, J1K 2R1 (Canada)
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.
- OSTI ID:
- 22570223
- Journal Information:
- Journal of Computational Physics, Vol. 307; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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