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Georg Kresse

University of Vienna

DOI: 10.1103/physrevb.105.l060102
Physical review ·
2022
Phase transitions of zirconia: Machine-learned force fields beyond density functional theory
Peitao Liu, Carla Verdi, Ferenc Karsai, Georg Kresse
Density functional theory
Computer science
On the fly
DOI: 10.1063/5.0069637
Journal of Chemical Physics ·
2021
Comparing GIPAW with numerically exact chemical shieldings: the role of two-centre contributions to the induced current
Gilles A. de Wijs, Georg Kresse, Remco W. A. Havenith, Martijn Marsman
Chemistry
Basis set
DOI: 10.1038/s41524-021-00630-5
npj computational materials ·
2021
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Carla Verdi, Ferenc Karsai, Peitao Liu, Ryosuke Jinnouchi, Georg Kresse
Thermal conductivity
Thermal
Thermodynamics
MAG: 3204094111
arXiv: Materials Science ·
2021
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Carla Verdi, Ferenc Karsai, Peitao Liu, Ryosuke Jinnouchi, Georg Kresse
Materials science
Thermal conductivity
Cubic zirconia
DOI: 10.1016/j.cpc.2021.108056
Computer Physics Communications ·
2021
Cited 6 times
Nonrad: Computing nonradiative capture coefficients from first principles
Mark E. Turiansky, Audrius Alkauskas, Manuel Engel, Georg Kresse, Darshana Wickramaratne, Jimmy-Xuan Shen, Cyrus E. Dreyer, Chris G. Van de Walle
Physics
Computational science
Computation
DOI: 10.1103/physrevmaterials.5.074601
Physical Review Materials ·
2021
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas, Menno Bokdam, Georg Kresse, Cesare Franchini
Density functional theory
Molecular physics
Phonon
MAG: 3175892644
arXiv: Materials Science ·
2021
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas, Menno Bokdam, Georg Kresse, Cesare Franchini
Physics
Condensed matter physics
Materials science
DOI: 10.1021/acs.jpcc.1c02318
Journal of Physical Chemistry C ·
2021
Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions.
David Dirnberger, Georg Kresse, Cesare Franchini, Michele Reticcioli
Physics
Electronic band structure
Electronic structure
DOI: 10.1103/physrevmaterials.5.053804
Physical Review Materials ·
2021
Cited 4 times
α − β phase transition of zirconium predicted by on-the-fly machine-learned force field
Peitao Liu, Carla Verdi, Ferenc Karsai, Georg Kresse
Phase (matter)
Condensed matter physics
Ab initio
DOI: 10.1063/5.0045400
Journal of Chemical Physics ·
2021
Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation
Stefan Riemelmoser, Merzuk Kaltak, Georg Kresse
Quantum mechanics
Gaussian
Condensed matter physics
MAG: 3130207158
Bulletin of the American Physical Society ·
2021
Computing Nonradiative Capture Coefficients from First Principles
Mark E. Turiansky, Audrius Alkauskas, Manuel Engel, Georg Kresse, Darshana Wickramaratne, Jimmy Shen, Cyrus E. Dreyer, Chris G. Van de Walle
Computer science
Physics
Atomic physics
MAG: 3130353661
Bulletin of the American Physical Society ·
2021
Electron-Phonon Interactions Using Wannier Functions and the Projector-Augmented-Wave Method
Manuel Engel, Carla Verdi, Martijn Marsman, Georg Kresse
Physics
Projector
Wannier function
MAG: 3184811529
Bulletin of the American Physical Society ·
2021
Thermodynamic properties by on-the-fly machine-learned interatomic potentials: thermal transport and phase transitions of zirconia
Carla Verdi, Ferenc Karsai, Ryosuke Jinnouchi, Georg Kresse
Materials science
Thermodynamics
Phase transition
DOI: 10.1039/d0cp06607a
Physical Chemistry Chemical Physics ·
2021
New insights into the 1D carbon chain through the RPA
Benjamin Ramberger, Georg Kresse
Chain (unit)
Chemistry
Chemical physics
DOI: 10.1063/5.0036097
Journal of Chemical Physics ·
2021
First-principles hydration free energies of oxygenated species at water–platinum interfaces
Ryosuke Jinnouchi, Ferenc Karsai, Carla Verdi, Georg Kresse
Chemistry
Solvation
Density functional theory
DOI: 10.1063/5.0045400
arXiv: Materials Science ·
2021
Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation
Stefan Riemelmoser, Merzuk Kaltak, Georg Kresse
Physics
Condensed matter physics
Quantum mechanics
DOI: 10.1063/5.0036363
Journal of Chemical Physics ·
2021
Cited 6 times
Local embedding of coupled cluster theory into the random phase approximation using plane waves.
Tobias Schäfer, Florian Libisch, Georg Kresse, Andreas Grüneis
Statistical physics
Cluster (spacecraft)
Ising model
DOI: 10.1039/d0cp06607a
arXiv: Chemical Physics ·
2020
New insights into the 1D carbon chain through the RPA
Benjamin Ramberger, Georg Kresse
Chain (unit)
DOI: 10.1063/5.0036363
arXiv: Chemical Physics ·
2020
Local embedding of Coupled Cluster theory into the Random Phase Approximation using plane-waves.
Tobias Schäfer, Florian Libisch, Georg Kresse, Andreas Grüneis
Statistical physics
Cluster (spacecraft)
DOI: 10.1103/physrevmaterials.5.053804
arXiv: Materials Science ·
2020
Cited 3 times
$\alpha$-$\beta$ phase transition of zirconium predicted by on-the-fly machine-learned force field
Peitao Liu, Carla Verdi, Ferenc Karsai, Georg Kresse
BETA (programming language)
Alpha (finance)
Head (geology)
DOI: 10.1021/acs.jpclett.0c01061
Journal of Physical Chemistry Letters ·
2020
Cited 38 times
On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations
Ryosuke Jinnouchi, Kazutoshi Miwa, Ferenc Karsai, Georg Kresse, Ryoji Asahi
Molecular dynamics
Statistical physics
Chemical physics
DOI: 10.1103/physrevresearch.2.032019
Physical review research ·
2020
Cited 11 times
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Alexey A. Tal, Peitao Liu, Georg Kresse, Alfredo Pasquarello
Density functional theory
Physics
Computational physics
DOI: 10.1063/5.0009491
Journal of Chemical Physics ·
2020
Cited 27 times
Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials.
Ryosuke Jinnouchi, Ferenc Karsai, Carla Verdi, Ryoji Asahi, Georg Kresse
Weighting
Principal component analysis
Artificial intelligence
DOI: 10.1103/physrevb.101.205145
Physical Review B ·
2020
Cited 12 times
Minimax isometry method: A compressive sensing approach for Matsubara summation in many-body perturbation theory
Merzuk Kaltak, Georg Kresse
Mathematics
Minimax
Perturbation (astronomy)
DOI: 10.1103/physrevb.101.184302
Physical Review B ·
2020
Cited 5 times
Electron-phonon interactions using the projector augmented-wave method and Wannier functions
Manuel Engel, Martijn Marsman, Cesare Franchini, Georg Kresse
Phonon
Bloch wave
Brillouin zone