03805nam 22008893a 450 991036775020332120250203235425.09783039216710303921671610.3390/books978-3-03921-671-0(CKB)4100000010106215(oapen)https://directory.doabooks.org/handle/20.500.12854/47707(ScCtBLL)f4e88bde-ac55-4b11-be7c-3d925edaa691(OCoLC)1163845179(oapen)doab47707(EXLCZ)99410000001010621520250203i20192019 uu engurmn|---annantxtrdacontentcrdamediacrrdacarrierFirst-Principles Prediction of Structures and Properties in CrystalsDominik Kurzydlowski, Andreas HermannMDPI - Multidisciplinary Digital Publishing Institute2019Basel, Switzerland :MDPI,2019.1 electronic resource (128 p.)9783039216703 3039216708 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.Chemistrybicsscab initiomagnetic Lennard-Jonessuperconductivityglobal optimisationelectrical engineeringfirst-principlessemiconductorsrefractory metalsgenetic algorithmDFTcrystal structure predictionelectronic structureindium arsenidevan der Waals correctionscharged defectsIr-based intermetallicspoint defectselectronic propertieslearning algorithmshalf-Heusler alloymolecular crystalschlorineoptical propertiesab initio calculationsmagnetic propertiesstructure predictionthermoelectricityhigh-pressuredensity functional theorymagnetic materialsstructural fingerprintcrystal structuresemihard materialssilverformation energyHeusler alloybattery materialselastic propertiesChemistryKurzydlowski Dominik1301456Hermann AndreasScCtBLLScCtBLLBOOK9910367750203321First-Principles Prediction of Structures and Properties in Crystals3025870UNINA