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The finite difference method in electronic structure calculations

Fattebert, Jean -Luc
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Abstract

Since the development of quantum mechanics, we know the equations describing the behavior of atoms and electrons at the microscopic level. The Schroedinger equation is however too difficult to solve for more than a few particles because of the high dimensional space of the solution - 3N for N particles. So various simplified models have been developed. Furthermore, the first simplification usually introduced is the Born-Oppenhaimer approximation in which atomic nuclei are treated as classical particles surrounded by quantum electrons.

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Fattebert, Jean -Luc. 2015-11-21. The finite difference method in electronic structure calculations. https://doi.org/10.1007/978-3-540-70529-1_249

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