Ab initio path-integral molecular dynamics
β Scribed by Dominik Marx; Michele Parrinello
- Book ID
- 112514063
- Publisher
- Springer
- Year
- 1994
- Tongue
- English
- Weight
- 200 KB
- Volume
- 95
- Category
- Article
- ISSN
- 1434-6036
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π SIMILAR VOLUMES
## Abstract Ab initio path integral molecular dynamics simulation of MOH(H~2~O) (M = Cu, Ag, and Au) clusters has been performed to analyze how the hydrogenβbonded proton can be affected by the counter noble metal cation. The CuOH(H~2~O) cluster does not form hydrogen bonded structure even for the
The Feynman path integral method is applied to the many-electron problem. We first give new closure relations in terms of ordinary complex and real numbers, which could be derived from an arbitrary complete set of state vectors. Then, in the path integral form, the partition function of the system a