Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations
β Scribed by Marc Pavese; Daniel R. Berard; Gregory A. Voth
- Book ID
- 108312707
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 104 KB
- Volume
- 300
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract An __ab initio__ quantum mechanical charge field (QMCF) molecular dynamics simulation has been performed to study the structural and dynamical properties of a dilute aqueous HCl solution. The solute molecule HCl and its surrounding water molecules were treated at HartreeβFock level in c
## Abstract A new computational scheme integrating ab initio multicenter molecular orbitals for determining forces of individual atoms in large cluster systems is presented. This method can be used to treat systems of many molecules, such as solvents by quantum mechanics. The geometry parameters ob