Ab-Initio Molecular Dynamics

Abstract

Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schrödinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynamics, the Car-Parrinello method and the recently devised efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, which unifies best of both schemes are discussed. The predictive power of this novel second-generation Car-Parrinello approach is demonstrated by a series of applications ranging from liquid metals, to semiconductors and water. This development allows for ab-initio molecular dynamics simulations on much larger length and time scales than previously thought feasible.

13 pages, 3 figures

References in corpus (12)

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• Coexistence of tetrahedral and octahedral-like sites in amorphous phase change materials
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• A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
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• Towards an integrated modeling of the plasma-solid interface
• Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
• Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach
• On the role of interfacial hydrogen bonds in "on-water" catalysis
• Progress and Challenges in Ab Initio Simulations of Quantum Nuclei in Weakly Bonded Systems
• Disordered Crystals from First Principles I: Quantifying the Configuration Space
• Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes
• Anhamonic finite temperature effects on the Raman and Infrared spectra to determine the crystal structure phase III of solid molecular hydrogen
• Tumbling with a Limp: Local Asymmetry in Water's Hydrogen Bond Network and its Consequences
• Disordered Crystals from First Principles II: Transport Coefficients
• Low-cost orbital-based linear-scaling \emph{ab initio} molecular dynamics for weakly-interacting systems
• Accurate Sampling with Noisy Forces from Approximate Computing
• Hydrogen diffusion in garnet: insights from atomistic simulations
• A General Algorithm to Calculate the Inverse Principal $p$-th Root of Symmetric Positive Definite Matrices
• Rapid screening of high-throughput ground state predictions