DocumentCode
1403882
Title
Simulating complex systems without adjustable parameters
Author
Parrinello, Michele
Author_Institution
Max-Planck-Inst. fur Festkorperforschung, Stuttgart, Germany
Volume
2
Issue
6
fYear
2000
Firstpage
22
Lastpage
27
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 complex chemical processes without adjustable parameters
Keywords
chemistry computing; density functional theory; digital simulation; electronic structure; molecular dynamics method; adjustable parameters; complex chemical processes; complex systems simulation; electronic structures; modern density functional theory; molecular dynamics; Biological system modeling; Biology computing; Chemical processes; Computational modeling; Density functional theory; Electrons; Equations; Pervasive computing; Plasma simulation; Solid modeling;
fLanguage
English
Journal_Title
Computing in Science & Engineering
Publisher
ieee
ISSN
1521-9615
Type
jour
DOI
10.1109/5992.881704
Filename
881704
Link To Document