𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Multilayer Formulation of the Fragment Molecular Orbital Method (FMO)

✍ Scribed by Fedorov, Dmitri G.; Ishida, Toyokazu; Kitaura, Kazuo


Book ID
115449889
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
193 KB
Volume
109
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


The polarizable continuum model (PCM) in
✍ Dmitri G. Fedorov; Kazuo Kitaura; Hui Li; Jan H. Jensen; Mark S. Gordon πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 231 KB

## Abstract The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO) method at several levels of theory, using a many‐body expansion of the electron density and the corresponding electrostatic potential, thereby determining s

Fragment Molecular Orbital method-based
✍ Yuto Komeiji; Takeshi Ishikawa; Yuji Mochizuki; Hiroshi Yamataka; Tatsuya Nakano πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 510 KB

## Abstract Fragment Molecular Orbital based‐Molecular Dynamics (FMO‐MD, Komeiji et al., Chem Phys Lett 2003, 372, 342) is an __ab initio__ MD method suitable for large molecular systems. Here, FMO‐MD was implemented to conduct full quantum simulations of chemical reactions in explicit solvation. S

A new hierarchical parallelization schem
✍ Dmitri G. Fedorov; Ryan M. Olson; Kazuo Kitaura; Mark S. Gordon; Shiro Koseki πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 106 KB

A two-level hierarchical scheme, generalized distributed data interface (GDDI), implemented into GAMESS is presented. Parallelization is accomplished first at the upper level by assigning computational tasks to groups. Then each group does parallelization at the lower level, by dividing its task int