First-Principles Prediction of Structures and Properties in Crystals

The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approa...

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Detalles Bibliográficos
Otros Autores:	Kurzydlowski, Dominik (auth), Hermann, Andreas
Formato:	Libro electrónico
Idioma:	Inglés
Publicado:	MDPI - Multidisciplinary Digital Publishing Institute 2019
Materias:	ab initio magnetic Lennard-Jones superconductivity global optimisation electrical engineering first-principles semiconductors refractory metals genetic algorithm DFT crystal structure prediction electronic structure indium arsenide van der Waals corrections charged defects Ir-based intermetallics point defects electronic properties learning algorithms half-Heusler alloy molecular crystals chlorine optical properties ab initio calculations magnetic properties structure prediction thermoelectricity high-pressure density functional theory magnetic materials structural fingerprint crystal structure semihard materials silver formation energy Heusler alloy battery materials elastic properties
Ver en Biblioteca Universitat Ramon Llull:	https://discovery.url.edu/permalink/34CSUC_URL/1im36ta/alma991009433796606719