1 - 4 of 4 Chapters
[The finest scale in the matter description consists of the one of quantum mechanics. In this chapter we revisit some valuable concepts of quantum mechanics, and more particularly the Schrödinger equation governing the time evolution of the so-called wavefunction, from which expectations can be...
[Due to the difficulties found in the direct solution of the Schrödinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter....
[Coarse-grained approaches are widely considered for analyzing multiatomic systems. They are based on the used of simplified interatomic potentials, that allow deriving most of the macroscopic thermomechanical properties of materials. Molecular dynamics can coarsened at its turn leading to...
[Discrete techniques (MD or BD), despite their conceptual simplicity, are very often too expensive from the computational point of view. Kinetic theory approaches seem, in many cases, a suitable compromise between the accuracy of finer descriptions and the computational efficiency of macroscopic...
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