| 000 | 03568naaaa2200733uu 4500 | ||
|---|---|---|---|
| 001 | https://directory.doabooks.org/handle/20.500.12854/47707 | ||
| 005 | 20220220081933.0 | ||
| 020 | _abooks978-3-03921-671-0 | ||
| 020 | _a9783039216703 | ||
| 020 | _a9783039216710 | ||
| 024 | 7 |
_a10.3390/books978-3-03921-671-0 _cdoi |
|
| 041 | 0 | _aEnglish | |
| 042 | _adc | ||
| 100 | 1 |
_aKurzydlowski, Dominik _4auth |
|
| 700 | 1 |
_aHermann, Andreas _4auth |
|
| 245 | 1 | 0 | _aFirst-Principles Prediction of Structures and Properties in Crystals |
| 260 |
_bMDPI - Multidisciplinary Digital Publishing Institute _c2019 |
||
| 300 | _a1 electronic resource (128 p.) | ||
| 506 | 0 |
_aOpen Access _2star _fUnrestricted online access |
|
| 520 | _aThe 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. | ||
| 540 |
_aCreative Commons _fhttps://creativecommons.org/licenses/by-nc-nd/4.0/ _2cc _4https://creativecommons.org/licenses/by-nc-nd/4.0/ |
||
| 546 | _aEnglish | ||
| 653 | _aab initio | ||
| 653 | _an/a | ||
| 653 | _amagnetic Lennard–Jones | ||
| 653 | _asuperconductivity | ||
| 653 | _aglobal optimisation | ||
| 653 | _aelectrical engineering | ||
| 653 | _afirst-principles | ||
| 653 | _asemiconductors | ||
| 653 | _arefractory metals | ||
| 653 | _agenetic algorithm | ||
| 653 | _aDFT | ||
| 653 | _acrystal structure prediction | ||
| 653 | _aelectronic structure | ||
| 653 | _aindium arsenide | ||
| 653 | _avan der Waals corrections | ||
| 653 | _acharged defects | ||
| 653 | _aIr-based intermetallics | ||
| 653 | _apoint defects | ||
| 653 | _aelectronic properties | ||
| 653 | _alearning algorithms | ||
| 653 | _ahalf-Heusler alloy | ||
| 653 | _amolecular crystals | ||
| 653 | _achlorine | ||
| 653 | _aoptical properties | ||
| 653 | _aab initio calculations | ||
| 653 | _amagnetic properties | ||
| 653 | _astructure prediction | ||
| 653 | _athermoelectricity | ||
| 653 | _ahigh-pressure | ||
| 653 | _adensity functional theory | ||
| 653 | _amagnetic materials | ||
| 653 | _astructural fingerprint | ||
| 653 | _acrystal structure | ||
| 653 | _asemihard materials | ||
| 653 | _asilver | ||
| 653 | _aformation energy | ||
| 653 | _aHeusler alloy | ||
| 653 | _abattery materials | ||
| 653 | _aelastic properties | ||
| 856 | 4 | 0 |
_awww.oapen.org _uhttps://mdpi.com/books/pdfview/book/1746 _70 _zDOAB: download the publication |
| 856 | 4 | 0 |
_awww.oapen.org _uhttps://directory.doabooks.org/handle/20.500.12854/47707 _70 _zDOAB: description of the publication |
| 999 |
_c75593 _d75593 |
||