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Physics
Austria
2026

D-Index & Metrics

Physics

D-Index
139
Citations
447702
World Ranking
414
National Ranking
4

Research.com Recognitions

  • 2026 - Research.com Physics in Austria Leader Award
  • 2025 - Research.com Physics in Austria Leader Award
  • 2023 - Research.com Physics in Austria Leader Award
  • 2022 - Research.com Physics in Austria Leader Award
  • 2001 - Ludwig Boltzmann Prize, Austrian Physical Society

Overview

Georg Kresse is affiliated with the University of Vienna in Austria and conducts research primarily within the fields of Materials Science and Physics and Astronomy. Their research is concentrated on various subfields, including Materials Chemistry, Atomic and Molecular Physics and Optics, Electronic, Optical and Magnetic Materials, Condensed Matter Physics, and Biomedical Engineering.

The scientist's work broadly encompasses topics such as Machine Learning in Materials Science, Advanced Chemical Physics Studies, Electronic and Structural Properties of Oxides, Computational Drug Discovery Methods, Ferroelectric and Piezoelectric Materials, Magnetic and Transport Properties of Perovskites and Related Materials, and Advanced Condensed Matter Physics.

Frequent publication venues for Georg Kresse include arXiv (Cornell University), Physical Review B, The Journal of Chemical Physics, Journal of Chemical Theory and Computation, and npj Computational Materials.

Collaborations are common in their research output. Notable frequent coauthors include Ferenc Karsai, Carla Verdi, Ryosuke Jinnouchi, Cesare Franchini, and Peitao Liu.

The following recent papers exemplify their research focus:

  • Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials (2020, The Journal of Chemical Physics)
  • On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations (2020, The Journal of Physical Chemistry Letters)
  • Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials (2021, npj Computational Materials)
  • Nonrad: Computing nonradiative capture coefficients from first principles (2021, Computer Physics Communications)
  • Making free-energy calculations routine: Combining first principles with machine learning (2020, Physical Review B)

Georg Kresse's contributions have been recognized with the Ludwig Boltzmann Prize from the Austrian Physical Society, awarded in 2001.

Best Publications

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

    Georg Kresse;Jürgen Furthmüller

  • From ultrasoft pseudopotentials to the projector augmented-wave method

    Georg Kresse;Daniel P. Joubert

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

    Georg Kresse;J. Furthmüller

  • Ab initio molecular dynamics for liquid metals.

    G. Kresse;J. Hafner

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

    G. Kresse;J. Hafner

  • Ab initio molecular dynamics for open-shell transition metals.

    G. Kresse;J. Hafner

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

    G Kresse;J Hafner

  • Linear optical properties in the projector-augmented wave methodology

    M. Gajdoš;K. Hummer;G. Kresse;J. Furthmüller

  • First-principles calculations for point defects in solids

    Christoph Freysoldt;Blazej Grabowski;Tilmann Hickel;Jörg Neugebauer

  • Screened hybrid density functionals applied to solids

    J. Paier;M. Marsman;K. Hummer;G. Kresse

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

    Fumiyasu Oba;Atsushi Togo;Isao Tanaka;Joachim Paier

  • Reproducibility in density functional theory calculations of solids

    Kurt Lejaeghere;Gustav Bihlmayer;Torbjörn Björkman;Torbjörn Björkman;Peter Blaha

  • AB initio molecular dynamics for liquid metals

    G. Kresse

  • Self-consistent G W calculations for semiconductors and insulators

    M. Shishkin;G. Kresse

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

    M. Shishkin;G. Kresse

  • 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;Georg Kresse

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

    D. Hobbs;G. Kresse;J. Hafner

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

    G. Kresse;J. Furthmüller;J. Hafner

  • Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation

    G. Kresse;J. Furthmüller;J. Hafner

  • Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections.

    M. Shishkin;M. Marsman;G. Kresse

Frequent Co-Authors

Jürgen Hafner
Jürgen Hafner University of Vienna
Juergen Hafner
Juergen Hafner University of Vienna
Edvin Lundgren
Edvin Lundgren Lund University
Falko P. Netzer
Falko P. Netzer University of Graz
Anders Mikkelsen
Anders Mikkelsen Lund University
Pascal Raybaud
Pascal Raybaud French Institute of Petroleum
Raimund Podloucky
Raimund Podloucky University of Vienna
Jesper N Andersen
Jesper N Andersen Lund University
Hans Kuzmany
Hans Kuzmany University of Vienna

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