1996 · Physical review. B, Condensed matter
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
124,028 citationsRead
Most cited
495 papers in total1999 · Physical review. B, Condensed matter
From ultrasoft pseudopotentials to the projector augmented-wave method
85,670 citationsRead
1996 · Computational Materials Science
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
76,336 citationsRead
1993 · Physical review. B, Condensed matter
Ab initio molecular dynamics for liquid metals
46,028 citationsRead
1994 · Physical review. B, Condensed matter
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
23,150 citationsRead
1993 · Physical review. B, Condensed matter
Ab initio molecular dynamics for open-shell transition metals
8,415 citationsRead
Newest first
495 papers in total2024
- Stoichiometric reconstruction of the Al 2 O 3 (0001) surfaceScience · 70 citations
2023
- How to verify the precision of density-functional-theory implementations via reproducible and universal workflowsNature Reviews Physics · 88 citations
2021
- Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentialsnpj Computational Materials · 155 citations
- Nonrad: Computing nonradiative capture coefficients from first principlesComputer Physics Communications · 138 citations
2020
- Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentialsThe Journal of Chemical Physics · 258 citations
- On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic SimulationsThe Journal of Physical Chemistry Letters · 205 citations
2019
- On-the-fly machine learning force field generation: Application to melting pointsPhysical review. B./Physical review. B · 681 citations
- Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian InferencePhysical Review Letters · 636 citations
- Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure MethodsThe Journal of Physical Chemistry Letters · 138 citations
2018
- Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworksNature Communications · 131 citations
- Electron–phonon coupling in semiconductors within the GW approximationNew Journal of Physics · 100 citations
- Beyond the quasiparticle approximation: Fully self-consistent GW calculationsPhysical review. B./Physical review. B · 96 citations
- Melting Si: Beyond Density Functional TheoryPhysical Review Letters · 75 citations
2017
- Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I)The Journal of Physical Chemistry Letters · 147 citations
- GW100: A Plane Wave Perspective for Small MoleculesJournal of Chemical Theory and Computation · 97 citations
- Assessing Density Functionals Using Many Body Theory for Hybrid PerovskitesPhysical Review Letters · 82 citations
- GW Vertex Corrected Calculations for Molecular SystemsJournal of Chemical Theory and Computation · 81 citations
2016
- Reproducibility in density functional theory calculations of solidsScience · 1,645 citations
- Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1 − x Co x alloysPhysical review. B./Physical review. B · 480 citations
- Role of Polar Phonons in the Photo Excited State of Metal Halide PerovskitesNOT FOUND REPOSITORY (Indian Institute of Science Bangalore) · 276 citations
- Cubic scaling GW : Towards fast quasiparticle calculationsPhysical review. B./Physical review. B · 168 citations
- Iron as a source of efficient Shockley-Read-Hall recombination in GaNApplied Physics Letters · 88 citations
- Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluationPhysical review. B./Physical review. B · 85 citations
- Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspectivePhysical review. B./Physical review. B · 70 citations
2015
- Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalizationPhysical Review B · 165 citations
- Anionic Chemistry of Noble Gases: Formation of Mg–NG (NG = Xe, Kr, Ar) Compounds under PressureJournal of the American Chemical Society · 130 citations
- Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFTPhysical Review B · 79 citations
2014
- First-principles calculations for point defects in solidsReviews of Modern Physics · 3,048 citations
- Direct View at Excess Electrons in TiO 2 Rutile and AnatasePhysical Review Letters · 491 citations
- Band alignment of semiconductors from density-functional theory and many-body perturbation theoryPhysical Review B · 363 citations
Research in numbers
From OpenAlex- article197
- review1
- book chapter1
- erratum1
- Physical Review B53
- Physical review. B, Condensed matter31
- Physical Review Letters25
- The Journal of Chemical Physics15
- Surface Science15
- J. Häfner28
- Martijn Marsman26
- Joachim A. Paier15
- Peter Varga14
- Jürgen Furthmüller13
Experience and education
Universities
1995 to 2026University of Vienna
1992 to 2016TU Wien
2016Rutgers, The State University of New Jersey
2011Karlsruhe Institute of Technology
2009University of Trieste
2009Warsaw University of Technology
1998Eötvös Loránd University
Industry and labs
2007General Motors (United States)
2001United States Air Force Research Laboratory
1997 to 1999Centre National de la Recherche Scientifique