LEADER 03411nam 2200757z- 450 001 9910367750203321 005 20231214133347.0 010 $a3-03921-671-6 035 $a(CKB)4100000010106215 035 $a(oapen)https://directory.doabooks.org/handle/20.500.12854/47707 035 $a(EXLCZ)994100000010106215 100 $a20202102d2019 |y 0 101 0 $aeng 135 $aurmn|---annan 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aFirst-Principles Prediction of Structures and Properties in Crystals 210 $cMDPI - Multidisciplinary Digital Publishing Institute$d2019 215 $a1 electronic resource (128 p.) 311 $a3-03921-670-8 330 $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. 610 $aab initio 610 $amagnetic Lennard-Jones 610 $asuperconductivity 610 $aglobal optimisation 610 $aelectrical engineering 610 $afirst-principles 610 $asemiconductors 610 $arefractory metals 610 $agenetic algorithm 610 $aDFT 610 $acrystal structure prediction 610 $aelectronic structure 610 $aindium arsenide 610 $avan der Waals corrections 610 $acharged defects 610 $aIr-based intermetallics 610 $apoint defects 610 $aelectronic properties 610 $alearning algorithms 610 $ahalf-Heusler alloy 610 $amolecular crystals 610 $achlorine 610 $aoptical properties 610 $aab initio calculations 610 $amagnetic properties 610 $astructure prediction 610 $athermoelectricity 610 $ahigh-pressure 610 $adensity functional theory 610 $amagnetic materials 610 $astructural fingerprint 610 $acrystal structure 610 $asemihard materials 610 $asilver 610 $aformation energy 610 $aHeusler alloy 610 $abattery materials 610 $aelastic properties 700 $aKurzydlowski$b Dominik$4auth$01301456 702 $aHermann$b Andreas$4auth 906 $aBOOK 912 $a9910367750203321 996 $aFirst-Principles Prediction of Structures and Properties in Crystals$93025870 997 $aUNINA