Abstract
Ab initio Molecular Dynamics (MD) on the contrary to empirical force field Molecular Dynamics simulations employs an electronic structure calculation at each time-step of the dynamics to determine the forces on the nuclei. This allows for the simulation of materials in a broad range of situations, including during chemical reactions, while chemical bonds are broken or formed. The last few years, use of ab initio MD has spread very rapidly to many fields and is now used by many groups. At the same time many new developments have been pursued including, e.g., the calculation of electronic properties. Ab initio MD is also an integrated part of a new range of techniques to bridge length and time scales: QM/MM, transition path sampling, metadynamics etc. many of whose are discussed in this book.
Keywords
- Density Functional Theory
- Local Density Approximation
- External Potential
- Periodic Boundary Condition
- Generalize Gradient Approximation
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Vuilleumier, R. (2006). Density Functional Theory Based Ab Initio Molecular Dynamics Using the Car-Parrinello Approach. In: Ferrario, M., Ciccotti, G., Binder, K. (eds) Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1. Lecture Notes in Physics, vol 703. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-35273-2_7
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