Abstract
Ab initio or first-principles methods have emerged in the last two decades as a powerful tool to probe the properties of matter at the microscopic scale. These approaches are used to derive macroscopic observables under the controlled condition of a “computational experiment,” and with a predictive power rooted in the quantum-mechanical description of interacting atoms and electrons. Density-functional theory (DFT) has become de facto the method of choice for most applications, due to its combination of reasonable scaling with system size and good accuracy in reproducing most ground state properties. Such an electronic-structure approach can then be combined with classical molecular dynamics to provide an accurate description of thermodynamic properties and phase stability, atomic dynamics, and chemical reactions, or as a tool to sample the features of a potential energy surface.
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Car, R., de Angelis, F., Giannozzi, P., Marzari, N. (2005). First-Principles Molecular Dynamics. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_5
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