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Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

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Setting the stage: why ab initio molecular dynamics?

Classical molecular dynamics using predefined potentials, force fields, either based on empirical data or on independent electronic structure calculations, is well established as a powerful tool serving to investigate many-body condensed matter systems, including biomolecular assemblies. The broadness, diversity, and level of sophistication of this technique are documented in several books as well as review articles, conference proceedings, lecture notes, and special issues [25, 120, 136, 272, 398, 468, 577, 726, 1189, 1449, 1504, 1538, 1539]. At the very heart of any molecular dynamics scheme is the question of how to describe – that is in practice how to approximate – the interatomic interactions. ...

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