Search results for "hybrid exchange–correlation functionals"

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Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces

2021

We greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073. Calculations were performed using Latvian Super Cluster (LASC), located in the Center of Excellence at Institute of Solid State Physics, the University of Latvia, which is supported by European Union Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase 2 under Grant Agreement No. 739508, project CAMART.

Surface (mathematics)ABO3 (001) surfacesMaterials scienceGeneral Chemical EngineeringPopulationHartree–Fock method02 engineering and technology01 natural sciences7. Clean energyMolecular physicshybrid exchange–correlation functionalsInorganic ChemistryCrystalWO<sub>3</sub>Ab initio quantum chemistry methodsWO30103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]General Materials ScienceeducationABO<sub>3</sub> (001) surfaces010302 applied physicseducation.field_of_studyCrystallography021001 nanoscience & nanotechnologyCondensed Matter PhysicsAb initio calculations; ABO<sub>3</sub> (001) surfaces; WO<sub>3</sub>; hybrid exchange–correlation functionalsChemical bondQD901-999Ab initio calculations0210 nano-technologyLayer (electronics)Crystals
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