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...

Whakaahuatanga katoa

I tiakina i:

Ngā taipitopito rārangi puna kōrero
Ngā kaituhi matua:	Kurzydlowski, Dominik, Hermann, Andreas
Hōputu:	Online
Reo:	Ingarihi
I whakaputaina:	MDPI - Multidisciplinary Digital Publishing Institute 2021
Ngā marau:	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
Urunga tuihono:	42708
Ngā Tūtohu:	Tāpirihia he Tūtohu Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!

First-Principles Prediction of Structures and Properties in Crystals

Ngā tūemi rite: First-Principles Prediction of Structures and Properties in Crystals

Ngā tūemi rite