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A New Algorithm for Molecular Fragmentation in Quantum Chemical Calculations

✍ Scribed by Bettens, Ryan P. A.; Lee, Adrian M.

Book ID
127016943
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
140 KB
Volume
110
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES

A new method for numerical flux calculat
A new method for numerical flux calculations in quantum molecular dynamics
✍ Gil Katz; Roi Baer; Ronnie Kosloff πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 525 KB

The flux of an evolving wavepacket is the definite time integral of its probability current density. A new method for calculating the flux, based on a Chebychev polynomial expansion of the quantum evolution operator is presented. The central point of the development is that the time integration of t