Screened hybrid density functionals applied to solids

Joachim Paier, Martijn Marsman, Kerstin Hummer, +3

The Journal of Chemical Physics

Fock ExchangeEngineeringSolid-state ChemistryComputational ChemistryChemistry +16

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, +66

Science

Molecular SolidEngineeringPhysicsCrystal MaterialNatural Sciences +11

The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

Joachim Paier, Robin Hirschl, Martijn Marsman, +1

The Journal of Chemical Physics

Accurate Quasiparticle Spectra from Self-Consistent<i>GW</i>Calculations with Vertex Corrections

Maxim Shishkin, Martijn Marsman, Georg Kresse

Physical Review Letters

Hybrid functionals applied to extended systems

Martijn Marsman, Joachim Paier, Alessandro Stroppa, +1

Journal of Physics Condensed Matter

EngineeringComputational ChemistryReciprocal SpaceElectronic PropertiesFunctional Analysis +15

Why does the B3LYP hybrid functional fail for metals?

Joachim Paier, Martijn Marsman, Georg Kresse

The Journal of Chemical Physics

EngineeringB3lyp Hybrid FunctionalComputational ChemistryChemistryElectronic Structure +16

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors

Yoon‐Suk Kim, Martijn Marsman, Georg Kresse, +2

Physical Review B

Wide-bandgap SemiconductorEffective MassesMbjlda MethodEngineeringElectronic Structure +16

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

Cesare Franchini, R. Podloucky, Joachim Paier, +2

Physical Review B

Magnetic PropertiesEngineeringTheoretical Inorganic ChemistrySolid-state ChemistryGround-state Properties +16

Dielectric properties and excitons for extended systems from hybrid functionals

Joachim Paier, Martijn Marsman, Georg Kresse

Physical Review B

EngineeringExcitation Energy TransferOscillator StrengthHybrid FunctionalsElectronic Structure +14

Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal–Organic Framework

Alessandro Stroppa, Prashant K. Jain, Paolo Barone, +5

Angewandte Chemie International Edition

Magnetic PropertiesEngineeringLow-dimensional MagnetismOrbital OrderingMagnonics +23