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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Year of Publication: | 2019 |
Language: | English |
Physical Description: | 1 electronic resource (128 p.) |
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Kurzydlowski, Dominik auth First-Principles Prediction of Structures and Properties in Crystals MDPI - Multidisciplinary Digital Publishing Institute 2019 1 electronic resource (128 p.) text txt rdacontent computer c rdamedia online resource cr rdacarrier 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. English 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 3-03921-670-8 Hermann, Andreas auth |
language |
English |
format |
eBook |
author |
Kurzydlowski, Dominik |
spellingShingle |
Kurzydlowski, Dominik First-Principles Prediction of Structures and Properties in Crystals |
author_facet |
Kurzydlowski, Dominik Hermann, Andreas |
author_variant |
d k dk |
author2 |
Hermann, Andreas |
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a h ah |
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Kurzydlowski, Dominik |
title |
First-Principles Prediction of Structures and Properties in Crystals |
title_full |
First-Principles Prediction of Structures and Properties in Crystals |
title_fullStr |
First-Principles Prediction of Structures and Properties in Crystals |
title_full_unstemmed |
First-Principles Prediction of Structures and Properties in Crystals |
title_auth |
First-Principles Prediction of Structures and Properties in Crystals |
title_new |
First-Principles Prediction of Structures and Properties in Crystals |
title_sort |
first-principles prediction of structures and properties in crystals |
publisher |
MDPI - Multidisciplinary Digital Publishing Institute |
publishDate |
2019 |
physical |
1 electronic resource (128 p.) |
isbn |
3-03921-671-6 3-03921-670-8 |
illustrated |
Not Illustrated |
work_keys_str_mv |
AT kurzydlowskidominik firstprinciplespredictionofstructuresandpropertiesincrystals AT hermannandreas firstprinciplespredictionofstructuresandpropertiesincrystals |
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(CKB)4100000010106215 (oapen)https://directory.doabooks.org/handle/20.500.12854/47707 (EXLCZ)994100000010106215 |
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First-Principles Prediction of Structures and Properties in Crystals |
author2_original_writing_str_mv |
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1796651897210273793 |
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