First-Principles Prediction of Structures and Properties in Crystals

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 numerou...

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Bibliographic Details
Main Author: Kurzydlowski, Dominik (auth)
Other Authors: Hermann, Andreas (auth)
Format: Book Chapter
Published: MDPI - Multidisciplinary Digital Publishing Institute 2019
Subjects:
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
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