Georg Kresse

Universität Wien

Austria

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Articles (24)

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

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Year:

2025

Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction

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Year:

2025

Quantum Delocalization Enables Water Dissociation on Ru(0001)

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Year:

2025

Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

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Year:

2025

Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential

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Year:

2025

Core-hole induced misalignment between Van Hove singularities and K -edge fine structure in carbon nanotubes

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Year:

2025

Stoichiometric reconstruction of the Al 2 O 3 (0001) surface

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Year:

2024

Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

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Year:

2024

Machine learning-aided first-principles calculations of redox potentials

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Year:

2024

Density-based long-range electrostatic descriptors for machine learning force fields

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Year:

2024

Density isobar of water and melting temperature of ice: Assessing common density functionals

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Year:

2024

Publisher Correction: Machine learning-aided first-principles calculations of redox potentials

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Year:

2024

Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory

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Year:

2023

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)

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Year:

2023

Correction: New insights into the 1D carbon chain through the RPA

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Year:

2023

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

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Year:

2023

Correction: New insights into the 1D carbon chain through the RPA

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Year:

2023

Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields

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Year:

2022

Phase transitions of zirconia: Machine-learned force fields beyond density functional theory

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Year:

2022

Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

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Year:

2022

Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current

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Year:

2021

Nonrad: Computing nonradiative capture coefficients from first principles

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Year:

2021

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

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Year:

2021

Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

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Year:

2021

Collaborators (11)

Ryosuke Senga

National Institute of Advanced Industrial Science and Technology

JAPAN

Tobias Schäfer

Vienna University of Technology

AUSTRIA

Cesare Franchini

Associate Professor

University of Bologna

ITALY

Carla Verdi

Lecturer and DECRA Fellow

University of Queensland

AUSTRALIA

Gilles de Wijs

Radboud Universiteit Nijmegen

NETHERLANDS

Ivan Rychetsky

FZU - Institute of Physics of the Czech Academy of Sciences

CZECH REPUBLIC

Jan Balajka

Assistant Professor

TU Wien

AUSTRIA

Andrea Conti

TU Wien

AUSTRIA

Benjamin Ramberger

Lecturer / Researcher

Vienna University of Technology

AUSTRIA

Ulrike Diebold

Professor

Universität Wien

AUSTRIA

Andreas Grüneis

TU Wien

AUSTRIA

Georg Kresse

Research Interests

Explore related searches

Contact this professor

Articles (24)

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction

Quantum Delocalization Enables Water Dissociation on Ru(0001)

Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential

Core-hole induced misalignment between Van Hove singularities and K -edge fine structure in carbon nanotubes

Stoichiometric reconstruction of the Al 2 O 3 (0001) surface

Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

Machine learning-aided first-principles calculations of redox potentials

Density-based long-range electrostatic descriptors for machine learning force fields

Density isobar of water and melting temperature of ice: Assessing common density functionals

Publisher Correction: Machine learning-aided first-principles calculations of redox potentials

Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)

Correction: New insights into the 1D carbon chain through the RPA

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

Correction: New insights into the 1D carbon chain through the RPA

Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields

Phase transitions of zirconia: Machine-learned force fields beyond density functional theory

Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current

Nonrad: Computing nonradiative capture coefficients from first principles

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

Collaborators (11)

Ryosuke Senga

Tobias Schäfer

Cesare Franchini

Carla Verdi

Gilles de Wijs

Ivan Rychetsky

Jan Balajka

Andrea Conti

Benjamin Ramberger

Ulrike Diebold

Andreas Grüneis

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