An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+
A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees of freedom are treated quantum mechanically is presented. The scheme combines a path integral description of the nuclear variables with a first-principles adiabatic description o...
Guardado en:
| Autores principales: | Weht, R.O., Kohanoff, J., Estrin, D.A., Chakravarty, C. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v108_n21_p8848_Weht |
| Aporte de: |
Ejemplares similares
-
An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+
por: Weht, R.O., et al.
Publicado: (1998) -
An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+
por: Weht, R.O., et al.
Publicado: (1998) -
An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+
por: Weht, Ruben Oscar, et al.
Publicado: (1998) -
Hydrogen reservoirs, an ab-initio study on saline hydrides based on Li/Be-H compounds
por: Peltzer y Blancá, Eitel Leopoldo, et al.
Publicado: (2014) -
Ab initio methods in quantum chemistry /
Publicado: (1987)