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Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

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10

Properties from ab initio simulations

10.1 Introduction

After having established ab initio simulation methods as such in the sense of being able to generate molecular dynamics trajectories based on first principles forces, enormous progress has been achieved, starting in the mid-1990s, in order to analyze them. These approaches must, of course, transcend the usual techniques used in classical simulations since the analysis can and should take advantage of the availability of the electronic structure information that is generated along the trajectories in addition to just knowing the positions and momenta of the nuclei as in force field-based simulations. In the following sections, a selection of publications is presented where such specific ...

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