Issue No. 06 - November/December (2000 vol. 2)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/5992.881704
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.
M. Parrinello, "Simulating Complex Systems without Adjustable Parameters," in Computing in Science & Engineering, vol. 2, no. , pp. 22-27, 2000.