Fully unconstrained noncollinear magnetism within the projector augmented-wave method

D. Hobbs, Georg Kresse, J. Hafner

Physical review. B, Condensed matter

EngineeringMagnetic ResonanceChemistrySpin DynamicSpin Phenomenon +20

<i>Ab initio</i> Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

Georg Kresse, J. Furthmüller, J. Hafner

Europhysics Letters (EPL)

Materials ScienceDiamond-like CarbonEngineeringPhysicsPhonon Dispersion Relations +12

<i>Ab initio</i>calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials

J. Furthmüller, J. Hafner, Georg Kresse

Physical review. B, Condensed matter

EngineeringComputational ChemistryUltrasoft PseudopotentialsElectronic PropertiesChemistry +14

<b><i>Ab initio</i></b>calculation of the lattice dynamics and phase diagram of boron nitride

G. Kern, Georg Kresse, J. Hafner

Physical review. B, Condensed matter

EngineeringCubic Boron NitrideCubic ZincblendeBoron NitrideHexagonal Boron Nitride +14

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

Tomáš Bučko, Sébastien Lebègue∥, J. Hafner, +1

Physical Review B

EngineeringMechanical EngineeringComputational ChemistryChemistryElectronic Structure +15

Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids

E. G. Moroni, Georg Kresse, J. Hafner, +1

Physical review. B, Condensed matter

Magnetic PropertiesEngineeringMagnetic ResonanceUltrasoft PseudopotentialsChemistry +19

A DFT Study of Transition States for C−H Activation on the Ru(0001) Surface

Ionel M. Ciobîcă, F. Fréchard, Rutger A. van Santen, +2

The Journal of Physical Chemistry B

EngineeringComputational ChemistryChemistryDft StudyElectronic Excited State +17

Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

Thomas Demuth, J. Hafner, Ľ. Benco, +1

The Journal of Physical Chemistry B

Materials ScienceEngineeringInorganic MaterialNatural SciencesChemical Bond +12

Geometry optimization of periodic systems using internal coordinates

Tomáš Bučko, J. Hafner, János G. Ángyán

The Journal of Chemical Physics

Numerical AnalysisCrystal StructureEngineeringGeometryLattice Internal Coordinates +17

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

Alessandro Stroppa, Konstantinos Termentzidis, Joachim Paier, +2

Physical Review B