Abstract
In this chapter, we introduce the quantum mechanics molecular models and quantum mechanics molecular dynamics simulations of molecules and biomolecular systems. Besides, the numerical aspects of the non-relativistic electronic structure of molecular systems will be discussed.
The chapter aims to introduce different quantum mechanics computer simulation methods and numerical molecular electronic calculations. In particular, the focus is on quantum mechanics models for molecular dynamics.
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Kamberaj, H. (2023). Quantum Mechanics Computer Simulations. In: Computer Simulations in Molecular Biology. Scientific Computation. Springer, Cham. https://doi.org/10.1007/978-3-031-34839-6_1
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DOI: https://doi.org/10.1007/978-3-031-34839-6_1
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