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: 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
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Summary: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 approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate "first-principles" calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations-all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
Physical Description:1 electronic resource (128 p.)
ISBN:books978-3-03921-671-0
9783039216703
9783039216710
Access:Open Access

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