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Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

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9

From materials to biomolecules

9.1 Introduction

Ab initio molecular dynamics has been called a “virtual matter laboratory” [510] and even a “virtual laboratory” [934]. This notion is justified in view of the obvious parallels to experiments, being performed typically in the real laboratory. In the virtual lab, ideally, a system is prepared in some initial state and then evolves according to the basic laws of (quantum-statistical) physics – without the need for experimental input. The trajectory thus generated by ab initio molecular dynamics can be analyzed in arbitrary detail, including the dynamics of the electronic structure, which hence offers deep insights into the occuring processes. As a third step, the initial state and/or the external ...

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