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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| Format: | Online |
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MDPI - Multidisciplinary Digital Publishing Institute
2021
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| Online dostop: | 42708 |
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| _version_ | 1869516407822090240 |
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| author | Kurzydlowski, Dominik Hermann, Andreas |
| author_browse | Hermann, Andreas Kurzydlowski, Dominik |
| author_facet | Kurzydlowski, Dominik Hermann, Andreas |
| author_sort | Kurzydlowski, Dominik |
| collection | Directory of Open Access Books |
| description | 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. |
| format | Online |
| id | doab-20.500.12854ir-47707 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-477072024-04-05T12:38:52Z First-Principles Prediction of Structures and Properties in Crystals Kurzydlowski, Dominik Hermann, Andreas QD1-999 Q1-390 QD450-801 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 thema EDItEUR::P Mathematics and Science::PN Chemistry 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. 2021-02-11T13:45:44Z 2021-02-11T13:45:44Z 2019-12-09 16:10:12 2019 book 42708 9783039216703 9783039216710 https://directory.doabooks.org/handle/20.500.12854/47707 eng application/octet-stream Attribution-NonCommercial-NoDerivatives 4.0 International https://mdpi.com/books/pdfview/book/1746 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-03921-671-0 10.3390/books978-3-03921-671-0 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783039216703 9783039216710 128 open access |
| spellingShingle | QD1-999 Q1-390 QD450-801 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 thema EDItEUR::P Mathematics and Science::PN Chemistry Kurzydlowski, Dominik Hermann, Andreas First-Principles Prediction of Structures and Properties in Crystals |
| 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_short | First-Principles Prediction of Structures and Properties in Crystals |
| title_sort | first principles prediction of structures and properties in crystals |
| topic | QD1-999 Q1-390 QD450-801 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 thema EDItEUR::P Mathematics and Science::PN Chemistry |
| topic_facet | QD1-999 Q1-390 QD450-801 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 thema EDItEUR::P Mathematics and Science::PN Chemistry |
| url | 42708 |
| work_keys_str_mv | AT kurzydlowskidominik firstprinciplespredictionofstructuresandpropertiesincrystals AT hermannandreas firstprinciplespredictionofstructuresandpropertiesincrystals |