Computational chemical methods in solid-state physics

<p>Computational chemical methods in <a href="/facts/Solid-state_physics/Cmc6hvyR">solid-state physics</a> follow the same approach as they do for molecules, but with two differences. First, the translational symmetry of the solid has to be utilised, and second, it is possible to use completely delocalised basis functions such as <a href="/facts/Plane_waves/0aDUbNhQ">plane waves</a> as an alternative to the molecular atom-centered <a href="/facts/Basis_set_(chemistry)/rQCPt3yl">basis functions</a>.  The electronic structure of a crystal is in general described by a <a href="/facts/Band_structure/W5o7oE2R">band structure</a>, which defines the energies of electron orbitals for each point in the <a href="/facts/Brillouin_zone/V8unhAAl">Brillouin zone</a>. Ab initio and semi-empirical calculations yield orbital energies, therefore they can be applied to band structure calculations. Since it is time-consuming to calculate the energy for a molecule, it is even more time-consuming to calculate them for the entire list of points in the Brillouin zone.
</p><p>Calculations can use the <a href="/facts/Hartree%25E2%2580%2593Fock/U9mlRWVR">Hartree–Fock</a> method, some <a href="/facts/Post-Hartree%25E2%2580%2593Fock/SEG7bvRn">post-Hartree–Fock</a> methods, particularly <a href="/facts/M%25C3%25B8ller%25E2%2580%2593Plesset_perturbation_theory/AuKWfsI2">Møller–Plesset perturbation theory</a> to second order (MP2) and <a href="/facts/Density_functional_theory/wwz4Gqdg">density functional theory</a> (DFT).
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Computational chemical methods in solid-state physics open-in-new

Computational chemical methods in solid-state physics