Simulating complex systems without adjustable parameters

Authors
Parrinello, M
Citation
M. Parrinello, Simulating complex systems without adjustable parameters, COMPUT SC E, 2(6), 2000, pp. 22-27
Citations number
14
Categorie Soggetti
Multidisciplinary,"Computer Science & Engineering
Journal title
COMPUTING IN SCIENCE & ENGINEERING
ISSN journal
15219615 → ACNP
Volume
2
Issue
6
Year of publication
2000
Pages
22 - 27
Database
ISI
SICI code
1521-9615(200011/12)2:6<22:SCSWAP>2.0.ZU;2-H
Abstract
The author reviews the principles on which molecular dynamics is based. He also illustrates how, in combination with modern density functional theory for the electronic structures, it provides a powerful tool for studying com plex chemical processes without adjustable parameters.