Search

Your search keyword '"Parinello, Michele"' showing total 1 results
Start Over Author "Parinello, Michele" Search Limiters Full Text

Refine your results

1 results on '"Parinello, Michele"'

1. Liquid water from first principles: Investigation of different sampling approaches

Author

I-Feng, W. Kuo, Mundy, Christopher J., Krack, Matthias, McGrath, Matthew J., Siepmann, J. Ijja, Parinello, Michele, Vondele, Joost Vande, Sprik, Michiel, Hutter, Jurg, Bin Chen, Klien, Michael L., and Mohamed, Fawzi

Subjects
Molecular dynamics -- Research, Water chemistry -- Research, Chemicals, plastics and rubber industries
Abstract

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches. The computational benefits of CPMD sampling over Born-Oppenheimer sampling for structural and thermodynamic properties are appreciable for liquid water and arise from the substantial reduction time per step.

Published
2004

Catalog

Books, media, physical & digital resources
See catalog results