Title :
Simulating complex systems without adjustable parameters
Author :
Parrinello, Michele
Author_Institution :
Max-Planck-Inst. fur Festkorperforschung, Stuttgart, Germany
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;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/5992.881704
