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[Describing the very complicated process of solid formation initially demands to fully solve the quantum many-body problem of coupled electrons and nuclei. This is a formidable task that must be simplified in order to be tractable. One can adopt the approach of designing a simpler Hamiltonian aimed to model a small number of degrees of freedom of interest, and let the rest to be captured by empirical parameters. This path fundamentally relies on experimental experience and adjusting the Hamiltonian to the specifications of each system is usually necessary. Alternatively, one refers to ab initio modelling, or equivalently a model from ‘first principles’, when the theory used does not rely on empirical parameters and only free-parameter approximations are incorporated.]
Published: Jan 3, 2020
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