Abstract
Modern theoretical methods, aided by the emergence of increasingly powerful high-speed computing architectures, have advanced to a level such that the microscopic details of chemical processes in condensed phases can now be treated on a relatively routine basis.
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Tzanov, A. T., & Tuckerman, M. E. (2014). Computational Techniques for Density Functional Based Molecular Dynamics Calculations in Plane-Wave and Localized Basis Sets. In Mathematical Physics Studies (Vol. Part F1112, pp. 261–283). Springer. https://doi.org/10.1007/978-3-319-06379-9_15
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