Georg Kresse

Research interests

Publications

• Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

  Physical Review Letters · 2019 · 10.1103/physrevlett.122.225701

• On-the-fly machine learning force field generation: Application to melting points

  Physical review. B./Physical review. B · 2019 · 10.1103/physrevb.100.014105

• Reproducibility in density functional theory calculations of solids

  Science · 2016 · https://doi.org/10.1126/science.aad3000

• Direct View at Excess Electrons in TiO 2 Rutile and Anatase

  Physical Review Letters · 2014 · https://doi.org/10.1103/physrevlett.113.086402

• First-principles calculations for point defects in solids

  Reviews of Modern Physics · 2014 · 10.1103/revmodphys.86.253

• Accurate surface and adsorption energies from many-body perturbation theory

  Nature Materials · 2010 · 10.1038/nmat2806

• Theory of Spin-Conserving Excitation of the N − V − Center in Diamond

  Physical Review Letters · 2009 · https://doi.org/10.1103/physrevlett.103.186404

• Hybrid functionals applied to extended systems

  Journal of Physics Condensed Matter · 2008 · 10.1088/0953-8984/20/6/064201

• Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

  Physical Review B · 2008 · 10.1103/physrevb.77.245202

• Self-consistent G W calculations for semiconductors and insulators

  Physical Review B · 2007 · 10.1103/physrevb.75.235102

• Hybrid functionals applied to rare-earth oxides: The example of ceria

  Physical Review B · 2007 · 10.1103/physrevb.75.045121

• Accurate Quasiparticle Spectra from Self-ConsistentGWCalculations with Vertex Corrections

  Physical Review Letters · 2007 · 10.1103/physrevlett.99.246403

• Linear optical properties in the projector-augmented wave methodology

  Physical Review B · 2006 · https://doi.org/10.1103/physrevb.73.045112

• Screened hybrid density functionals applied to solids

  The Journal of Chemical Physics · 2006 · 10.1063/1.2187006

• Structure of Ag ( 111 ) − p ( 4 × 4 ) − O : No Silver Oxide

  Physical Review Letters · 2006 · https://doi.org/10.1103/physrevlett.96.146102

• Implementation and performance of the frequency-dependent GW method within the PAW framework

  Physical Review B · 2006 · 10.1103/physrevb.74.035101

• Structure of the Ultrathin Aluminum Oxide Film on NiAl(110)

  Science · 2005 · https://doi.org/10.1126/science.1107783

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

  The Journal of Chemical Physics · 2005 · 10.1063/1.1926272

• Self-Limited Growth of a Thin Oxide Layer on Rh(111)

  Physical Review Letters · 2004 · https://doi.org/10.1103/physrevlett.92.126102

• Two-Dimensional Oxide on Pd(111)

  Physical Review Letters · 2002 · https://doi.org/10.1103/physrevlett.88.246103

• Fully unconstrained noncollinear magnetism within the projector augmented-wave method

  Physical review. B, Condensed matter · 2000 · 10.1103/physrevb.62.11556

• From ultrasoft pseudopotentials to the projector augmented-wave method

  Physical review. B, Condensed matter · 1999 · https://doi.org/10.1103/physrevb.59.1758

• First-principles investigation of phase stability in Li x CoO 2

  Physical review. B, Condensed matter · 1998 · 10.1103/physrevb.58.2975

• First-principles calculations of the radial breathing mode of single-wall carbon nanotubes

  Physical review. B, Condensed matter · 1998 · https://doi.org/10.1103/physrevb.58.r8869

• Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

  Physical review. B, Condensed matter · 1996 · https://doi.org/10.1103/physrevb.54.11169

• Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

  Computational Materials Science · 1996 · https://doi.org/10.1016/0927-0256(96)00008-0

• Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

  Europhysics Letters (EPL) · 1995 · 10.1209/0295-5075/32/9/005

• Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

  Physical review. B, Condensed matter · 1994 · https://doi.org/10.1103/physrevb.49.14251

• Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

  Journal of Physics Condensed Matter · 1994 · 10.1088/0953-8984/6/40/015

• Ab initio molecular dynamics for liquid metals

  Physical review. B, Condensed matter · 1993 · https://doi.org/10.1103/physrevb.47.558

• Ab initio molecular dynamics for open-shell transition metals

  Physical review. B, Condensed matter · 1993 · 10.1103/physrevb.48.13115

Current projects

No projects listed.