Ab initio molecular dynamics: concepts, recent developments, and future trends.
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.
Iftimie
Radu
R
Département de Chimie, Université de Montréal, Montréal, QC, Canada H3C 3J7.
Minary
Peter
P
Tuckerman
Mark E
ME
D001703:Biophysics / Q000379:methods*; D002070:Butadienes / Q000737:chemistry; D003201:Computers; D004583:Electrons; D006851:Hydrochloric Acid / Q000737:chemistry; D008954:Models, Biological; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D012825:Silicon / Q000737:chemistry; D012984:Software; D013055:Spectrophotometry, Infrared; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D002070:Butadienes; D014867:Water; D006851:Hydrochloric Acid; D012825:Silicon