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WIREs Comput Mol Sci
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Second generation Car–Parrinello molecular dynamics

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Computer simulation methods, such as Monte Carlo or molecular dynamics, are very powerful theoretical techniques to provide detailed and essentially exact informations on rather complex classical many‐body problems. With the advent of ab initio molecular dynamics (AIMD), where finite‐temperature dynamical trajectories are generated using interatomic forces which are calculated on the fly using accurate electronic structure calculations, the scope of computational research has been greatly extended. This review is intended to outline the basic principles as well as being a survey of the field. Beginning with the derivation of Born–Oppenheimer molecular dynamics, the Car–Parrinello method and the recently devised Car–Parrinello‐like approach to Born–Oppenheimer molecular dynamics, which unifies the best of both schemes are discussed. The predictive power of the latter second‐generation Car–Parrinello molecular dynamics approach is demonstrated by several applications ranging from liquid metals to semiconductors and water. This development allows for ab initio simulations on much larger length and timescales than previously thought feasible. This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Deviations from the BO surface of liquid SiO2 in terms of total energies (upper panel) and mean force deviations (lower panel). The deviation in the energies corresponds to a constant shift of 4.16 × 10−4 Hartree per atom for one corrector step and 3.5 × 10−5 Hartree per atom for two corrector steps. The average mean force deviation is unbiased. (Reprinted with permission of Thomas Kuhne from Ref 99. Copyright 2007 by the American Physical Society.)
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The kinetic energy distribution calculated from a 1‐ns trajectory of metallic liquid Si64 (left panel). The velocity autocorrelation function (upper right) and its temporal Fourier transform (lower right) of 32 Water at 325 K. The unknown Langevin friction coefficient . (Reprinted with permission of Thomas Kuhne from Ref 99. Copyright 2007 by the American Physical Society.)
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Partial pair‐correlation functions g(r) of liquid Si (upper left panel) and liquid SiO2 at 3000 K and 3500 K, respectively. (Reprinted with permission of Thomas Kuhne from Ref 99. Copyright 2007 by the American Physical Society.)
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