Split diabatic representation
Journal Article
·
· Physical Review. A
- Department of Physics and J.R. Macdonald Laboratory, Kansas State University, Manhattan, Kansas 66506 (United States)
A split diabatic representation is proposed as a technique for generating diabatic potential curves with the maximal physical content and favorable computational characteristics. This method is a mixed adiabatic-diabatic representation, in which smoothly varying couplings appear in both the kinetic- and potential-energy matrices. It requires the solution of the first-order differential equation for the transformation matrix of the standard strict diabatic representation for which an efficient numerical scheme is also presented. A transformation propagator, akin to the Cayley-Hamiltonian time evolution operator, is employed to obtain the diabatic states while preserving unitarity. Several examples illustrate the advantages of the proposed split diabatic representation.
- OSTI ID:
- 20640332
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 4 Vol. 68; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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