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Simulating Complex Systems without Adjustable Parameters
November/December 2000 (vol. 2 no. 6)
pp. 22-27
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 and Engineering, vol. 2, no. 6, pp. 22-27, Nov.-Dec. 2000, doi:10.1109/5992.881704
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