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The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed "on the fly" from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows chemical processes in condensed phases to be studied in an accurate and unbiased manner, leading to new paradigms in the elucidation of microscopic mechanisms, rationalization of experimental data, and testable predictions of new phenomena. The purpose of this work is to give a brief introduction to the technique and to review several important recent developments in the field. Several illustrative examples showing the power of the technique have been chosen. Perspectives on future directions in the field also will be given.

Original publication




Journal article


Proc Natl Acad Sci U S A

Publication Date





6654 - 6659


Biophysics, Butadienes, Computers, Electrons, Hydrochloric Acid, Models, Biological, Models, Molecular, Models, Statistical, Models, Theoretical, Molecular Conformation, Silicon, Software, Spectrophotometry, Infrared, Temperature, Thermodynamics, Water