TY  - GEN
AU  - Kurzydlowski,Dominik
AU  - Hermann,Andreas
TI  - First-Principles Prediction of Structures and Properties in Crystals
SN  - books978-3-03921-671-0
PY  - 2019///
PB  - MDPI - Multidisciplinary Digital Publishing Institute
KW  - ab initio
KW  - n/a
KW  - magnetic Lennard–Jones
KW  - superconductivity
KW  - global optimisation
KW  - electrical engineering
KW  - first-principles
KW  - semiconductors
KW  - refractory metals
KW  - genetic algorithm
KW  - DFT
KW  - crystal structure prediction
KW  - electronic structure
KW  - indium arsenide
KW  - van der Waals corrections
KW  - charged defects
KW  - Ir-based intermetallics
KW  - point defects
KW  - electronic properties
KW  - learning algorithms
KW  - half-Heusler alloy
KW  - molecular crystals
KW  - chlorine
KW  - optical properties
KW  - ab initio calculations
KW  - magnetic properties
KW  - structure prediction
KW  - thermoelectricity
KW  - high-pressure
KW  - density functional theory
KW  - magnetic materials
KW  - structural fingerprint
KW  - crystal structure
KW  - semihard materials
KW  - silver
KW  - formation energy
KW  - Heusler alloy
KW  - battery materials
KW  - elastic properties
N1  - Open Access
N2  - 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
UR  - https://mdpi.com/books/pdfview/book/1746
UR  - https://directory.doabooks.org/handle/20.500.12854/47707
ER  -