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Issue No.06 - November/December (2000 vol.2)
pp: 22-27
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.
CITATION
Michele Parrinello, "Simulating Complex Systems without Adjustable Parameters", Computing in Science & Engineering, vol.2, no. 6, pp. 22-27, November/December 2000, doi:10.1109/5992.881704
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