First-principles molecular dynamics (FPMD) is a simulation method that combines molecular dynamics with the accuracy of a quantum mechanical description of electronic structure. It is increasingly used to address problems of structure determination, statistical mechanics, and electronic structure of solids, liquids and nanoparticles. The high co...
Creator:
Gygi, François (University of California, Davis)
Created:
2008-10-03
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.