First-Principles Prediction of Structures and Properties in Crystals

• Main Author: Kurzydlowski, Dominik (auth)
• Other Authors: Hermann, Andreas (auth)
• Format: Electronic Book Chapter
• Language: English
• Published: MDPI - Multidisciplinary Digital Publishing Institute 2019
• Subjects: Chemistry; ab initio; n/a; 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
• Online Access: DOAB: download the publication; DOAB: description of the publication

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 numerou...