G. Kresse

发表

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

G. Kresse, J. Furthmüller, 1996 .

From ultrasoft pseudopotentials to the projector augmented-wave method

G. Kresse, D. Joubert, 1999 .

Ab initio molecular dynamics for liquid metals.

G. Kresse, J. Hafner, 1993 .

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

G. Kresse, M. Shishkin, 2006 .

Predictive GW calculations using plane waves and pseudopotentials

Jivr'i Klimevs, G. Kresse, Merzuk Kaltak, 2014, 1404.3101.

GW100: A Plane Wave Perspective for Small Molecules.

G. Kresse, E. Maggio, Peitao Liu, 2016, Journal of chemical theory and computation.

Reproducibility in density functional theory calculations of solids

Stefano de Gironcoli, D. Hamann, A. Tkatchenko, 2016, Science.

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

Georg Kresse, Ryosuke Jinnouchi, Ferenc Karsai, 2019, Physical Review B.

The viscosity of liquid iron at the physical conditions of the Earth's core

M. Gillan, G. Kresse, G. D. Price, 1998, Nature.

Nonlocal first-principles calculations in Cu-Au and other intermetallic alloys.

G. Kresse, C. Wolverton, Yongsheng Zhang, 2014, Physical review letters.

Adsorption of Methanol on TiO2(110): A First-Principles Investigation

M. Gillan, G. Kresse, S. Bates, 1998 .

Optical response of the sodium alanate system: GW0-BSE calculations and thin film measurements

G. Kresse, G. Brocks, Michiel J. van Setten, 2011 .

Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations

J. Hafner, G. Kresse, A. Rohrbach, 2004 .

First-principles calculations for point defects in solids

G. Kresse, A. Janotti, C. Walle, 2014 .

Linear optical properties in the projector-augmented wave methodology

F. Bechstedt, G. Kresse, J. Furthmüller, 2006 .

Screened hybrid density functionals applied to solids.

J. Paier, J. Ángyán, G. Kresse, 2006, The Journal of chemical physics.

Electron and hole doping in the relativistic Mott insulator Sr2IrO4 : A first-principles study using band unfolding technique

G. Kresse, A. Continenza, D. Sarma, 2016, 1606.09112.

Significance of single-electron energies for the description of CO on Pt(111)

Georg Kresse, Philippe Sautet, G. Kresse, 2003 .

Hybrid functionals applied to extended systems

J. Paier, G. Kresse, M. Marsman, 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

Relaxed core projector-augmented-wave method.

G. Kresse, M. Marsman, M Marsman, 2006, The Journal of chemical physics.

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

G. Kresse, M. Shishkin, M. Marsman, 2007, Physical review letters.

Hybrid functionals including random phase approximation correlation and second-order screened exchange.

Georg Kresse, Andreas Grüneis, Thomas M Henderson, 2010, The Journal of chemical physics.

Iron as a source of efficient Shockley-Read-Hall recombination in GaN

Georg Kresse, Saulius Marcinkevicius, Martijn Marsman, 2016 .

First-principles calculations for the surface termination of pure and yttria-doped zirconia surfaces

G. Kresse, A. Eichler, 2004 .

Ab initio density functional studies of transition-metal sulphides: II. Electronic structure

G. Kresse, J. Hafner, P. Raybaud, 1997 .

Structural and electronic properties of the MoS 2(1010) edge-surface

G. Kresse, J. Hafner, P. Raybaud, 1998 .

Ab initio density functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties

Georg Kresse, Jürgen Hafner, Hervé Toulhoat, 1997 .

Quasiparticle band structure based on a generalized Kohn-Sham scheme

M. Shishkin, F. Fuchs, G. Kresse, 2007 .

Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study

D. L. Freeman, J. D. Doll, J. Doll, 2000 .

Singles correlation energy contributions in solids.

J. Klimeš, G. Kresse, Merzuk Kaltak, 2015, The Journal of chemical physics.

Why clathrates are good thermoelectrics: A theoretical study of Sr8Ga16Ge30

Georg Kresse, Horia Metiu, G. Kresse, 1999 .

Embedding for bulk systems using localized atomic orbitals.

G. Kresse, M. Marsman, F. Libisch, 2017, The Journal of chemical physics.

Finite-field implementation of NMR chemical shieldings for molecules: direct and converse gauge-including projector-augmented-wave methods.

G. Kresse, M. Marsman, G. D. de Wijs, 2013, The Journal of chemical physics.

Vanadium oxide nanostructures: from zero- to three-dimensional

G. Kresse, F. Netzer, S. Surnev, 2006 .

Optical and electronic properties of Si 3 N 4 and α -SiO 2

Georg Kresse, Martijn Marsman, Espen Flage-Larsen, 2012 .

Ab initio study of the H2-H2S/MoS2 gas-solid interface : The nature of the catalytically active sites

G. Kresse, J. Hafner, P. Raybaud, 2000 .

Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation

G. Kresse, E. Maggio, Emanuele Maggio, 2015, 1512.03309.

Charge trapping at the step edges of TiO(2) anatase (101).

Georg Kresse, Ulrike Diebold, Cesare Franchini, 2014, Angewandte Chemie.

Charge self-consistent many-body corrections using optimized projected localized orbitals

Gernot J. Kraberger, G. Kresse, M. Marsman, 2018, Journal of physics. Condensed matter : an Institute of Physics journal.

ADSORPTION OF THIOPHENE ON THE CATALYTICALLY ACTIVE SURFACE OF MOS2 : AN AB INITIO LOCAL-DENSITY-FUNCTIONAL STUDY

J. Hafner, G. Kresse, P. Raybaud, 1998 .

Surface oxides on close-packed surfaces of late transition metals

E. Lundgren, G. Kresse, A. Mikkelsen, 2006 .

Fullerene quantum gyroscope.

G. Kresse, G. Seifert, M. Hulman, 2004, Physical review letters.

Prediction of new thermodynamically stable aluminum oxides

G. Kresse, A. Oganov, Qiang Zhu, 2015, Scientific Reports.

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

Anton Van der Ven, G. Kresse, M. K. Aydinol, 1998 .

Adsorption and diffusion of water on graphene from first principles

E. Wang, A. Michaelides, G. Kresse, 2011 .

Ab initioreflectance difference spectra of the bare and adsorbate covered Cu(110) surfaces

G. Kresse, M. Hohage, P. Zeppenfeld, 2007 .

Comment on “Taming multiple valency with density functionals: A case study of defective ceria”

M. V. Ganduglia-Pirovano, Juarez L. F. Da Silva, G. Kresse, 2005 .

Copernicium: A Relativistic Noble Liquid

G. Kresse, P. Schwerdtfeger, O. Smits, 2019, Angewandte Chemie.

Vanadium surface oxides on Pd(111): A structural analysis

G. Kresse, F. Netzer, P. Varga, 2003 .

A theoretical study of the H-induced reconstructions of the Pd(110) surface

G. Kresse, J. Hafner, W. Dong, 1997 .

Defect formation and phase stability of Cu 2 ZnSnS 4 photovoltaic material

G. Kresse, R. Asahi, A. Nagoya, 2010 .

Core-hole excitations using the projector augmented-wave method and the Bethe-Salpeter equation

G. Kresse, A. Tal, Martin Unzog, 2022, 2206.11544.

Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites

Georg Kresse, Myung-Hwan Whangbo, Alessandro Stroppa, 2014, Nature Communications.

Copernicium: A Relativistic Noble Liquid

G. Kresse, P. Schwerdtfeger, O. Smits, 2019, Angewandte Chemie.

Planar vanadium oxide clusters: two-dimensional evaporation and diffusion on Rh(111).

G. Kresse, F. Netzer, M. Ramsey, 2004, Physical review letters.

Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study

Georg Kresse, Herve Toulhoat, Pascal Raybaud, 2002 .

Ab-initio energy profiles for thiophene HDS on the MoS2 (1010) edge-surface

J. Hafner, G. Kresse, P. Raybaud, 1999 .

Growth and structure of ultrathin vanadium oxide layers on Pd(111)

G. Kresse, J. Hafner, F. Netzer, 2000 .

Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst : An ab initio local density functional study

Georg Kresse, Herve Toulhoat, Pascal Raybaud, 2000 .

Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations

Georg Kresse, Jürgen Hafner, Herve Toulhoat, 1999 .

The multiferroic phase of DyFeO3: an ab initio study

Georg Kresse, Martijn Marsman, Alessandro Stroppa, 2009, 0912.3345.

Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

G. Kresse, A. Stroppa, 2009, 0904.2140.

Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides

Walter Wolf, Georg Kresse, Paul Saxe, 2007 .

The Pd (100)-(root 5 x root 5)R27 degrees-O surface oxide: A LEED, DFT and STM study

Georg Kresse, Peter Varga, Tomáš Šikola, 2007 .

Structure and catalytic reactivity of Rh oxides

J. Gustafson, E. Lundgren, B. Hammer, 2009 .

Stressing Pd atoms: Initial oxidation of the Pd(110) surface

C. J. Weststrate, E. Lundgren, G. Kresse, 2008 .

Self-limited growth of a thin oxide layer on Rh(111).

J. Gustafson, E. Lundgren, G. Kresse, 2004, Physical review letters.

Structure of a thin oxide film on Rh(100)

A. Stierle, J. Gustafson, E. Lundgren, 2005 .

Growth and decay of the Pd(111)-Pd5O4 surface oxide : Pressure-dependent kinetics and structural aspects

G. Kresse, K. Hayek, P. Varga, 2006 .

Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Georg Kresse, Jürgen Hafner, G. Kresse, 2003 .

STRUCTURE AND DYNAMICS OF LIQUID SELENIUM

M. Gillan, G. Kresse, F. Kirchhoff, 1998 .

Defects in liquid selenium

M. Gillan, G. Kresse, F. Kirchhoff, 1999 .

Phonon softening in metallic nanotubes by a Peierls-like mechanism.

G. Kresse, H. Kuzmany, O. Dubay, 2002, Physical review letters.

Hybrid functional studies of the oxygen vacancy in TiO 2

Georg Kresse, Patrick Rinke, Joel B. Varley, 2010 .

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

I. Tanaka, J. Paier, G. Kresse, 2008 .

REACTION PATH FOR THE DISSOCIATIVE ADSORPTION OF HYDROGEN ON THE (100) SURFACES OF FACE-CENTERED-CUBIC TRANSITION METALS

G. Kresse, J. Hafner, A. Eichler, 1997 .

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

Georg Kresse, Peter Varga, Michael Schmid, 2005, Science.

Surface oxides on Pd(111) : STM and density functional calculations

G. Kresse, P. Varga, M. Schmid, 2007 .

The surface oxide as a source of oxygen on Rh(111)

J. Gustafson, E. Lundgren, G. Kresse, 2005 .

Electron–phonon coupling in semiconductors within the GW approximation

G. Kresse, F. Karsai, M. Engel, 2018, New Journal of Physics.

Superstructures of carbon on V(100)

G. Kresse, J. Redinger, R. Podloucky, 2002 .

Density functional study of the adsorption of CO on Fe(1 1 0)

G. Kresse, J. Hafner, A. Eichler, 2002 .

The structure of the oxygen induced (1×5) reconstruction of V(100)

G. Kresse, R. Podloucky, P. Varga, 2001 .

α−β phase transition of zirconium predicted by on-the-fly machine-learned force field

G. Kresse, Peitao Liu, F. Karsai, 2020, Physical Review Materials.

Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1 -x Co x alloys

G. Kresse, S. Khmelevskyi, S. Steiner, 2016 .

First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface

G. Kresse, J. Clarke, S. Y. Liem, 1998 .

Dynamic structure factor of liquid and amorphous Ge from ab initio simulations

G. Kresse, J. Hafner, D. Stroud, 2002, cond-mat/0206470.

X-ray absorption using the projector augmented-wave method and the Bethe-Salpeter equation

G. Kresse, A. Tal, Martin Unzog, 2022, Physical Review B.

Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method

G. Kresse, M. Marsman, L. Chaput, 2022, Physical Review B.

Core-hole excitations using the projector augmented-wave method and the Bethe-Salpeter equation

G. Kresse, A. Tal, Martin Unzog, 2022, 2206.11544.

Oxygen-induced step bunching and faceting of Rh(553): Experiment and ab initio calculations

J. Gustafson, E. Lundgren, G. Kresse, 2006 .

Metal supported oxide nanostructures: model systems for advanced catalysis

G. Kresse, G. Thornton, F. Netzer, 2007 .

Stabilization mechanism for the polar ZnO(0001¯)-O surface

G. Kresse, F. Besenbacher, J. Lauritsen, 2013 .

Structure and dynamics of liquid iron under Earth’s core conditions

London, University College London, Wien, 1999, cond-mat/9905319.

The Pd ð 100 Þ-ð ffiffiffi 5 p ffiffiffi 5 p Þ R 27 – O surface oxide : A LEED , DFT and STM study

E. Lundgren, G. Kresse, V. Blum, 2007 .

Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals

G. Kresse, K. Hummer, Yoon-Suk Kim, 2009 .

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites.

G. Kresse, T. Schäfer, M. Bokdam, 2017, Physical review letters.

Atomic-level growth study of vanadium oxide nanostructures on Rh(111)

G. Kresse, F. Netzer, M. Ramsey, 2004 .

Self-consistent G W calculations for semiconductors and insulators

Georg Kresse, M. Shishkin, G. Kresse, 2007 .

Quasiparticle band structure based on a generalized Kohn-Sham scheme

F. Bechstedt, G. Kresse, J. Furthmüller, 2006, cond-mat/0604447.

V2O3(0001) surface terminations: from oxygen- to vanadium-rich

G. Kresse, F. Netzer, M. Ramsey, 2004 .

Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models

M. Vincent, G. Kresse, I. H. Hillier, 1999 .

Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface.

G. Kresse, J. Hafner, M. Cobian, 2005, The Journal of chemical physics.

Phonon softening in metallic nanotubes by a Peierls' like mechanism

G. Kresse, H. Kuzmany, O. Dubay, 2002 .

Novel interface-mediated metastable oxide phases: vanadium oxides on Pd(111).

G. Kresse, F. Netzer, M. Ramsey, 2001, Physical review letters.

Novel Interface-Mediated Metastable Oxide Phases

G. Kresse, F. Netzer, M. Ramsey, 2001 .

Atomic and electronic structure of diamond (111) surfaces I. Reconstruction and hydrogen-induced de-reconstruction of the one dangling-bond surface

G. Kresse, J. Hafner, G. Kern, 1996 .

Graphene on Ni(111): Strong interaction and weak adsorption

Georg Kresse, J. Klimeš, G. Kresse, 2011 .

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

Georg Kresse, J. Hafner, G. Kresse, 1994 .

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

Georg Kresse, Jürgen Hafner, G. Kresse, 1995 .

Fully unconstrained noncollinear magnetism within the projector augmented-wave method

Georg Kresse, Jürgen Hafner, G. Kresse, 2000 .

Structural and electronic properties of liquid K–Te alloys

J. Hafner, G. Kresse, K. Seifert-Lorenz, 2002 .

Surface and subsurface alloy formation of vanadium on Pd(111)

E. Lundgren, J. Hafner, G. Kresse, 2000 .

First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)

J. Hafner, G. Kresse, 2000 .

Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations

N. Rösch, G. Kresse, P. Sautet, 2003 .

Dissociative adsorption of H2 on the Pd(111) surface

G. Kresse, J. Hafner, W. Dong, 1997 .

Towards an exact description of electronic wavefunctions in real solids

Ali Alavi, Georg Kresse, George H. Booth, 2012, Nature.

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

Georg Kresse, Martijn Marsman, Cesare Franchini, 2007 .

Atomic networks and clustering in liquid Te and K Te alloys

G. Kresse, J. Hafner, K. Seifert-Lorenz, 2001 .

Why does the B3LYP hybrid functional fail for metals?

Georg Kresse, Martijn Marsman, J. Paier, 2007, The Journal of chemical physics.

Nanotemplate with holes: ultrathin alumina on Ni3Al(111).

M Schmid, G. Kresse, M. Reichling, 2007, Physical review letters.

AB INITIO CALCULATION OF THE ORIGIN OF THE DISTORTION OF ALPHA -PBO

Georg Kresse, Stephen C. Parker, S. C. Parker, 1999 .

First-principles calculation of the phonon spectrum of MgAl2O4 spinel

Georg Kresse, G. Kresse, de Ga Wijs, 2002 .

Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations

Jürgen Bernard, Christoph Dellago, Georg Kresse, 2014, The journal of physical chemistry. C, Nanomaterials and interfaces.

Electronic correlation effects in transition-metal sulfides

Georg Kresse, J. Hafner, G. Kresse, 2003 .

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

G. Kresse, Peitao Liu, C. Franchini, 2021, Physical Review Materials.

Converged GW quasiparticle energies for transition metal oxide perovskites

G. Kresse, Peitao Liu, C. Franchini, 2017, 1711.00916.

Ab Initio Molecular Dynamical Simulation on H2 Adsorption and Storage in Carbon-Based Materials

G. Kresse, J. Hafner, Hansong Cheng, 2002 .

Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study

G. Kresse, J. Hafner, Florian Göltl, 2009 .

Assessment of correlation energies based on the random-phase approximation

Georg Kresse, Gustavo E. Scuseria, Matthias Scheffler, 2011, 1111.0173.

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

F Mittendorfer, G. Kresse, M. Marsman, 2010, Nature materials.

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

G. Kresse, Peitao Liu, M. Marsman, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Small Polarons in Transition Metal Oxides

G. Kresse, U. Diebold, C. Franchini, 2018, Handbook of Materials Modeling.

Merging GW with DMFT and non-local correlations beyond

G. Kresse, K. Held, Peitao Liu, 2017, The European Physical Journal Special Topics.

GW Vertex Corrected Calculations for Molecular Systems.

G. Kresse, E. Maggio, Emanuele Maggio, 2017, Journal of chemical theory and computation.

Maximally localized Wannier functions in LaMnO3 within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites

G. Kresse, M. Marsman, C. Franchini, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Density functional theory study of MnO by a hybrid functional approach

Georg Kresse, Cesare Franchini, J. Paier, 2005 .

The multiferroic phase of DyFeO 3 : an ab initio study

Georg Kresse, Martijn Marsman, Alessandro Stroppa, 2010 .

Ab initio calculation of the lattice dynamics and phase diagram of boron nitride

Georg Kresse, Jürgen Hafner, G. Kresse, 1999 .

High Pressure Polymorphism in Silica

Georg Kresse, Russell J. Hemley, Jürgen Hafner, 1998 .

UV–Vis and Photoluminescence Spectroscopy to Understand the Coordination of Cu Cations in the Zeolite SSZ-13

R. Hamers, G. Kresse, M. Mavrikakis, 2019, Chemistry of Materials.

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

Georg Kresse, Matthias Scheffler, Karsten Reuter, 2005, cond-mat/0509014.

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

Georg Kresse, Martijn Marsman, J. Paier, 2005, The Journal of chemical physics.

Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids

Georg Kresse, Jürgen Hafner, G. Kresse, 1997 .

Ab initio Hellmann-Feynman molecular dynamics for liquid metals☆

G. Kresse, J. Hafner, 1993 .

First-principles calculations to describe zirconia pseudopolymorphs

Georg Kresse, Jürgen Hafner, Alain Pasturel, 1999 .

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

Georg Kresse, Joachim Sauer, M. V. Ganduglia-Pirovano, 2007 .

Defects and defect healing in amorphous Si 3 N 4 − x H y : An ab initio density functional theory study

G. Kresse, M. Marsman, L. E. Hintzsche, 2013 .

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

G. Kresse, Peitao Liu, R. Jinnouchi, 2021, npj Computational Materials.

G. Kresse, S. Khmelevskyi, P. Mohn, 2018, Physical Review B.

Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions

G. Kresse, F. Mittendorfer, N. Seriani, 2007 .

V2O3(0 0 0 1) surface terminations: a density functional study

G. Kresse, F. Netzer, S. Surnev, 2004 .

Nonrad: Computing nonradiative capture coefficients from first principles

Georg Kresse, Cyrus E. Dreyer, Jimmy-Xuan Shen, 2020, Comput. Phys. Commun..

Optical Response of an Interacting Polaron Gas in Strongly Polar Crystals

G. Kresse, J. Devreese, C. Franchini, 2019, Applied Sciences.

Structure and magnetism of FCC-Fe films on Cu(1 0 0)

G. Kresse, J. Hafner, E. Moroni, 1999 .

LETTER TO THE EDITOR: Coherent epitaxy and magnetism of face-centred-cubic Fe films on Cu(100)

Georg Kresse, Jürgen Hafner, G. Kresse, 1999 .

Ab initio molecular dynamics applied to the dynamics of liquid metals and to the metal-non-metal transition

G. Kresse, 1996 .

Structural and electronic properties of rhodium surfaces: an ab initio approach

G. Kresse, J. Furthmüller, J. Hafner, 1996 .

Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces

S. C. Parker, G. Kresse, N. H. Leeuw, 2000 .

Optimized norm-conserving pseudopotentials

G. Kresse, R. Needs, J. Hafner, 1992 .

Hidden scale invariance of metals

Ulf R. Pedersen, G. Kresse, J. Dyre, 2015, 1504.03627.

Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions

G. Kresse, C. Franchini, M. Reticcioli, 2021, The journal of physical chemistry. C, Nanomaterials and interfaces.

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

G. Kresse, J. Paier, J. Hafner, 2007, 0706.3615.

Melting Si: Beyond Density Functional Theory.

C. Dellago, G. Kresse, F. Dorner, 2018, Physical review letters.

First-order phase transitions by first-principles free-energy calculations: the melting of Al

M. Gillan, G. Kresse, G. Wijs, 1998 .

Structure of Ag(111)-p(4 x 4)-O: no silver oxide.

M Schmid, J Gustafson, A. Stierle, 2006, Physical review letters.

Adsorption sites and ligand effect for CO on an alloy surface: a direct view.

E. Lundgren, G. Kresse, J. Redinger, 2001, Physical review letters.

Reduction of vanadium-oxide monolayer structures

G. Kresse, F. Netzer, M. Ramsey, 2005 .

Reversible dynamic behavior in catalyst systems: oscillations of structure and morphology.

G. Kresse, F. Netzer, M. Ramsey, 2002, Physical review letters.

Surface structures of ultrathin vanadium oxide films on Pd(111)

G. Kresse, F. Netzer, M. Ramsey, 2001 .

First-principles calculations for VxOy grown on Pd(111)

G. Kresse, F. Netzer, M. Ramsey, 2001 .

Unusual CO Adsorption Sites on Vanadium Oxide−Pd(111) “Inverse Model Catalyst” Surfaces

G. Kresse, F. Netzer, M. Ramsey, 2003 .

Recent Developments in ab initio Thermodynamics

M. Gillan, G. Kresse, G. Wijs, 2000 .

Dissociation pathways of oxygen on copper (110) surface: a first principles study

G. Kresse, J. Clarke, S. Y. Liem, 2000 .

Density of constitutional and thermal point defects in L 1 2 Al 3 Sc

Georg Kresse, C. Woodward, Mark Asta, 2001 .

Metastable surface oxide on CoGa(100): Structure and stability

A. Stierle, G. Kresse, M. Marsman, 2010 .

Lack of surface oxide layers and facile bulk oxide formation on Pd(110)

C. J. Weststrate, A. Stierle, J. Gustafson, 2009 .

Thermal expansion coefficient of WRe alloys from first principles

G. Kresse, P. Puschnig, L. Romaner, 2017 .

Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Georg Kresse, Merzuk Kaltak, Jivr'i Klimevs, 2018, Physical Review B.

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

G. Kresse, A. Pasquarello, Peitao Liu, 2020, 2002.02222.

Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates

Georg Kresse, Cesare Franchini, G. Kresse, 2018, Physical Review Materials.

Ab‐initio theory of semiconductor band structures: New developments and progress

F. Bechstedt, G. Kresse, F. Fuchs, 2009 .

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

Gerbrand Ceder, Georg Kresse, Jürgen Hafner, 1998 .

The adsorption and dissociation of ROH molecules on TiO2(110)

M. Gillan, G. Kresse, S. Bates, 1998 .

A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations

Georg Kresse, Simon Bates, M. J. Gillan, 1997 .

Electron-phonon interactions using the projector augmented-wave method and Wannier functions

G. Kresse, M. Marsman, C. Franchini, 2020, Physical Review B.

Migration of O vacancies in α-quartz: The effect of excitons and electron holes

Georg Kresse, Hannes Jónsson, L. René Corrales, 2001 .

The Vienna AB-Initio Simulation Program VASP: An Efficient and Versatile Tool for Studying the Structural, Dynamic, and Electronic Properties of Materials

Georg Kresse, Jürgen Hafner, G. Kresse, 1997 .

Structural and electronic properties of molten semimetals: An ab initio study for liquid antimony

G. Kresse, J. Hafner, K. Seifert, 1996 .

The influence of generalized gradient corrections to the LDA on predictions of structural phase stability: the Peierls distortion in As and Sb

G. Kresse, J. Furthmüller, J. Hafner, 1995 .

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

G. Kresse, F. Oba, Y. Hinuma, 2014 .

Theory of polaron bandwidth narrowing in organic molecular crystals

Georg Kresse, Karsten Hannewald, V. Stojanović, 2004 .

Comparing quasiparticle GW+DMFT and LDA+DMFT for the test bed material SrVO 3

G. Kresse, K. Held, Merzuk Kaltak, 2012, 1211.1324.

Effective on-site interaction for dynamical mean-field theory

Yusuke Nomura, Georg Kresse, Ryotaro Arita, 2012, 1205.2836.

Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

Ali Alavi, Georg Kresse, George H. Booth, 2012, 1202.4990.

Local embedding of coupled cluster theory into the random phase approximation using plane waves.

G. Kresse, F. Libisch, T. Schäfer, 2020, The Journal of chemical physics.

Improved hybrid functional for solids: the HSEsol functional.

G. Kresse, L. Schimka, J. Harl, 2011, The Journal of chemical physics.

Minimax isometry method: A compressive sensing approach for Matsubara summation in many-body perturbation theory

Georg Kresse, Merzuk Kaltak, G. Kresse, 2020 .

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

G. Kresse, Peitao Liu, C. Franchini, 2020, Physical Review Materials.

Second-order Møller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties.

Georg Kresse, Andreas Grüneis, Martijn Marsman, 2010, The Journal of chemical physics.

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

Georg Kresse, G. Kresse, Judith Harl, 2010 .

Making the random phase approximation to electronic correlation accurate.

Georg Kresse, Andreas Grüneis, Martijn Marsman, 2009, The Journal of chemical physics.

Accurate bulk properties from approximate many-body techniques.

Georg Kresse, G. Kresse, Judith Harl, 2009, Physical review letters.

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.

J. Paier, G. Kresse, M. Marsman, 2009, The Journal of chemical physics.

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

Georg Kresse, G. Kresse, Judith Harl, 2008 .

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set.

George H. Booth, A. Alavi, G. Kresse, 2011, Journal of chemical theory and computation.

Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)

Georg Kresse, J. Hafner, G. Kresse, 2004 .

Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

Georg Kresse, Martijn Marsman, J. Klimeš, 2013 .

Theory of spin-conserving excitation of the N-V(-) center in diamond.

E. Kaxiras, E. Janzén, G. Kresse, 2009, Physical review letters.

Carbon in palladium catalysts: A metastable carbide.

Georg Kresse, G. Kresse, F. Mittendorfer, 2010, The Journal of chemical physics.

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

G. Kresse, G. Kresse, A. Stroppa, 2008, 0805.1532.

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations.

Ryosuke Jinnouchi, Ryoji Asahi, Ferenc Karsai, 2020, The journal of physical chemistry letters.

Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory.

G. Kresse, A. Grüneis, Felix Hummel, 2016, Journal of chemical theory and computation.

Self-Consistent $GW$ calculations for semiconductors and insulators

Georg Kresse, Merzuk Kaltak, J. Klimeš, 2018 .

Cubic scaling G W : Towards fast quasiparticle calculations

Georg Kresse, Merzuk Kaltak, Jivr'i Klimevs, 2016, 1607.02859.

RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods.

G. Kresse, T. Schäfer, B. Ramberger, 2019, The Journal of chemical physics.

Cubic and tetragonal perovskites from the random phase approximation

G. Kresse, Jian Wang, Peitao Liu, 2019, Physical Review Materials.

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis.

G. Kresse, T. Schäfer, B. Ramberger, 2016, The Journal of chemical physics.

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.

A. Tkatchenko, A. Michaelides, G. Kresse, 2017, The Journal of chemical physics.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

G. Kresse, P. Blaha, M. Marsman, 2016, The Journal of chemical physics.

Transport coefficients of liquids from first principles

M. Gillan, G. Kresse, G. Wijs, 1999 .

Plane wave basis set correction methods for RPA correlation energies.

G. Kresse, Merzuk Kaltak, Stefan Riemelmoser, 2020, The Journal of chemical physics.

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations.

Georg Kresse, Merzuk Kaltak, J. Klimeš, 2014, Journal of chemical theory and computation.

Surface core level shift observed on NiAl(110)

A. Stierle, E. Lundgren, G. Kresse, 2003 .

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

Georg Kresse, Merzuk Kaltak, J. Klimeš, 2014 .

The AM05 density functional applied to solids.

Georg Kresse, Rickard Armiento, J. Paier, 2008, The Journal of chemical physics.

Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach.

G. Kresse, T. Sander, 2017, The Journal of chemical physics.

Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation.

G. Kresse, Merzuk Kaltak, Stefan Riemelmoser, 2021, The Journal of chemical physics.

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation.

J. Klimeš, G. Kresse, 2014, The Journal of chemical physics.

Ab initio phase diagram of PbSe crystals calculated with the random phase approximation

G. Kresse, Z. Fan, T. Schafer, 2018, Physical Review B.

Direct view at excess electrons in TiO2 rutile and anatase.

Georg Kresse, Ulrike Diebold, Merzuk Kaltak, 2014, Physical review letters.

Bethe-Salpeter correlation energies of atoms and molecules.

G. Kresse, T. Helgaker, W. Klopper, 2018, The Journal of chemical physics.

Comment on "huge excitonic effects in layered hexagonal boron nitride".

G. Kresse, L. Wirtz, Á. Rubio, 2008, Physical review letters.

Two-dimensional oxide on Pd(111).

M Schmid, Y Gauthier, E. Lundgren, 2002, Physical review letters.

Initial oxidation of the Rh(110) surface: ordered adsorption and surface oxide structures.

F Mittendorfer, G. Kresse, M. Kiskinova, 2006, The Journal of chemical physics.

Step-orientation-dependent oxidation: from 1D to 2D oxides.

J. Gustafson, E. Lundgren, G. Kresse, 2008, Physical review letters.

Competing stabilization mechanism for the polar ZnO(0001)-Zn surface

Georg Kresse, Olga Dulub, Ulrike Diebold, 2003 .

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

A. Singraber, G. Kresse, Peitao Liu, 2022, Physical review letters.

Effects of lattice expansion on the reactivity of a one-dimensional oxide.

T. Bučko, G. Kresse, C. Dri, 2009, Journal of the American Chemical Society.

High-coverage oxygen structures on Rh111: adsorbate repulsion and site preference is not enough.

M Schmid, J Gustafson, J. Gustafson, 2004, Physical review letters.

Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials.

Ryosuke Jinnouchi, Ryoji Asahi, Ferenc Karsai, 2020, The Journal of chemical physics.

A first-principles study of bulk oxide formation on Pd(100).

G. Kresse, F. Mittendorfer, N. Seriani, 2009, The Journal of chemical physics.

Estimating soft-mode frequencies of surface overlayers by means of photoelectron diffraction: The (2×2) surface-V 2 O 3 /Pd(111)

G. Kresse, F. Netzer, M. Sambi, 2003 .

Hydrogen adsorption on the (100) surfaces of rhodium and palladium: the influence of non-local exchange - correlation interactions

G. Kresse, J. Hafner, A. Eichler, 1996 .

Relaxation and electronic surface states of rhodium surfaces

G. Kresse, J. Furthmüller, J. Hafner, 1996 .

Density functional study of CO on Rh(111)

G. Kresse, L. Kohler, L. Köhler, 2004 .

Polaron-Driven Surface Reconstructions

G. Kresse, U. Diebold, C. Franchini, 2017 .

Thermodynamically controlled self-assembly of two-dimensional oxide nanostructures.

G. Kresse, F. Netzer, M. Ramsey, 2004, Angewandte Chemie.

Stability, electronic properties and chemical reactivity of palladium–vanadium(1 1 1) surface alloys

J. Hafner, G. Kresse, R. Hirschl, 2001 .

ANOMALOUS BEHAVIOR OF THE SEMICONDUCTING GAP IN WO3 FROM FIRST-PRINCIPLES CALCULATIONS

Georg Kresse, G. A. de Wijs, G. Kresse, 1999 .

Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag

Georg Kresse, Jürgen Hafner, G. Kresse, 1998 .

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.

Georg Kresse, Martijn Marsman, J. Ángyán, 2007, The Journal of chemical physics.

Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites

Georg Kresse, Tobias Sander, Alessandro Stroppa, 2015, Scientific Reports.

Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn.

Olga Dulub, Ulrike Diebold, G. Kresse, 2003, Physical review letters.

Structural and electronic properties of lead chalcogenides from first principles

Georg Kresse, Andreas Grüneis, G. Kresse, 2007 .

Structural characterization of the hydrogen-covered C(100) surface by density functional theory calculations

J. Hafner, G. Kresse, J. Steckel, 2002 .

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]

Georg Kresse, János G. Ángyán, Martijn Marsman, 2006 .

Atomic and electronic structure of diamond (111) surfaces II. (2 × 1) and (√3 × √3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces

G. Kresse, J. Hafner, G. Kern, 1996 .

Computing Gibbs free energy differences by interface pinning

Ulf R. Pedersen, C. Dellago, G. Kresse, 2013, 1302.5263.

Coexistence of atomic and molecular chemisorption states: H(2)/Pd(210).

A. Gross, G. Kresse, J. Hafner, 2001, Physical review letters.

Coexistence of Atomic and Molecular Chemisorption States

G. Kresse, J. Hafner, K. Christmann, 2001 .

Dissociation and sticking of H 2 on the Ni(111), (100), and (110) substrate

Georg Kresse, G. Kresse, 2000 .

SrTiO 3 and BaTiO 3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

G. Kresse, D. Vogtenhuber, R. Wahl, 2008 .

Stabilization principles for polar surfaces of ZnO.

G. Kresse, F. Besenbacher, J. Lauritsen, 2011, ACS nano.

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors

G. Kresse, P. Blaha, F. Tran, 2010 .

Ab initio calculations of the structural properties of the YSi 2 (0001) surface

G. Kresse, J. Hafner, A. Pasturel, 1998 .

ROLE OF SILICON VACANCIES IN YTTRIUM-DISILICIDE COMPOUNDS FROM AB INITIO CALCULATIONS

Georg Kresse, Jürgen Hafner, Alain Pasturel, 1997 .

Cu 2 ZnSnS 4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

Georg Kresse, Ryoji Asahi, J. Paier, 2009 .

Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements

Georg Kresse, Friedhelm Bechstedt, F. Bechstedt, 2000 .

Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

G. Kresse, K. Kurzydłowski, K. Hummer, 2009 .

Temperature‐Dependent Anharmonic Phonons in Quantum Paraelectric KTaO3 by First Principles and Machine‐Learned Force Fields

G. Kresse, M. Calandra, C. Franchini, 2022, Advanced Quantum Technologies.

Structure and bonding of liquid Se

M. Gillan, J. Hafner, G. Kresse, 1996 .

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

Georg Kresse, Hans Kuzmany, G. Kresse, 1998 .

Resonance raman investigation of single wall carbon nanotubes

G. Kresse, M. Hulman, J. Winter, 1999 .

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors

G. Kresse, K. Hummer, J. Harl, 2009 .

Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes

Georg Kresse, G. Kresse, O. Dubay, 2003 .

First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications

G. Kresse, R. Asahi, A. Nagoya, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

J. Perdew, A. Ruzsinszky, G. Kresse, 2011 .

(2 × 1) reconstruction and hydrogen-induced de-reconstruction of the diamond (100) and (111) surfaces

G. Kresse, J. Furthmüller, J. Hafner, 1996 .

Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization

Georg Kresse, Tobias Sander, G. Kresse, 2015 .

Superconductivity in SrTiO3: Dielectric Function Method for Non-Parabolic Bands

G. Kresse, J. Devreese, C. Franchini, 2018, Journal of Superconductivity and Novel Magnetism.

Proton Transport in Perfluorinated Ionomer Simulated by Machine-Learned Interatomic Potential.

G. Kresse, R. Jinnouchi, F. Karsai, 2023, The journal of physical chemistry letters.

First-principles molecular dynamics studies of liquid selenium close to the critical point

M. Gillan, G. Kresse, R. Stadler, 1999 .

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

Georg Kresse, Gábor I. Csonka, John P. Perdew, 2011 .

Analytic Interatomic Forces in the Random Phase Approximation.

G. Kresse, T. Schäfer, B. Ramberger, 2016, Physical review letters.

Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation.

J F Dobson, Tim Gould, S. Lebègue, 2010, Physical review letters.

Making free-energy calculations routine: Combining first principles with machine learning

Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse, 2020 .

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

Georg Kresse, Ryosuke Jinnouchi, Ferenc Karsai, 2019, Physical review letters.

New insights into the 1D carbon chain through the RPA.

G. Kresse, B. Ramberger, 2020, Physical chemistry chemical physics : PCCP.

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

G. Kresse, K. Lejaeghere, V. Van Speybroeck, 2018, Nature Communications.

The random phase approximation applied to ice.

C Franchini, J. Klimeš, Jivr'i Klimevs, 2014, The Journal of chemical physics.

Ab initio simulation of the metal/nonmetal transition in expanded fluid mercury

Georg Kresse, Jürgen Hafner, G. Kresse, 1997 .

Fast iterative interior eigensolver for millions of atoms

Georg Kresse, Gerald Jordan, Martijn Marsman, 2012, J. Comput. Phys..

First principles calculations on crystalline and liquid iron at Earth's core conditions

M. Gillan, G. Kresse, G. D. Price, 1997 .

Real time observation of ultrathin epitaxial oxide growth during alloy oxidation

A. Stierle, E. Lundgren, G. Kresse, 2007 .

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods.

A. Michaelides, G. Kresse, Andrea Zen, 2018, The journal of physical chemistry letters.

Dielectric properties and excitons for extended systems from hybrid functionals

Georg Kresse, Martijn Marsman, J. Paier, 2008 .

There is a true precursor for hydrogen adsorption after all: the system H2/Pd(1 1 1) + subsurface V

G. Kresse, J. Hafner, R. Hirschl, 2001 .

On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods

A. Michaelides, G. Kresse, Andrea Zen, 2018 .

Ab initio calculations of the interaction between native point defects in silicon

G. Kresse, G. Hobler, 2005 .

The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory.

G. Kresse, P. Schwerdtfeger, H. Gäggeler, 2017, Physical chemistry chemical physics : PCCP.

Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator

G. Kresse, R. Starke, 2012 .

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

F. Bechstedt, J. Paier, G. Kresse, 2008 .

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

G. Kresse, K. Lejaeghere, V. Van Speybroeck, 2018, Nature Communications.

Anionic chemistry of noble gases: formation of Mg-NG (NG = Xe, Kr, Ar) compounds under pressure.

G. Kresse, Hai-Qing Lin, M. Miao, 2015, Journal of the American Chemical Society.

Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride

G. Kresse, P. Blaha, F. Karsai, 2018, Physical Review B.

Indirect-to-direct gap transition in strained and unstrained Sn x Ge 1-x alloys

G. Kresse, C. Eckhardt, K. Hummer, 2014 .

Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

G. Kresse, J. Furthmüller, J. Hafner, 1994 .

Finite-temperature structure of theMAPbI3perovskite: Comparing density functional approximations and force fields to experiment

G. Kresse, M. Bokdam, J. Heinen, 2018, Physical Review Materials.

Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I)

G. Kresse, D. Sarma, C. Franchini, 2017, The journal of physical chemistry letters.

Erratum: Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes [Phys. Rev. B67, 035401 (2003)]

G. Kresse, O. Dubay, 2004 .

Dual behavior of excess electrons in rutile TiO2

G. Kresse, A. Janotti, C. Franchini, 2012, 1212.5949.

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

G. Kresse, C. Franchini, C. Verdi, 2022, Physical Review Materials.

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

C. Dellago, G. Kresse, W. Schranz, 2022, Physical Review Materials.

Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling.

G. Kresse, T. Schäfer, B. Ramberger, 2017, The Journal of chemical physics.

Influence of magnetic interaction on lattice dynamics of FeBO3

Georg Kresse, Paweł T. Jochym, G. Kresse, 2001 .

Structure and elasticity of wadsleyite at high pressures

B. Kiefer, L. Stixrude, G. Kresse, 2001 .

Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT

G. Kresse, D. Sarma, Peitao Liu, 2015, 1503.06753.

Donor defects and small polarons on the TiO2(110) surface

G. Kresse, A. Janotti, C. Walle, 2016 .

Oxygen-deficient line defects in an ultrathin aluminum oxide film.

M Schmid, G. Kresse, M. Shishkin, 2006, Physical review letters.

Irradiation and interface induced formation of a nonequilibrium Ag 3 Co phase predicted by ab initio calculation

J. Hafner, G. Kresse, B. Liu, 2001 .

Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment

Zhe Li, J. Hafner, G. Kresse, 2001 .

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

Hafner, Kresse, G. Kresse, 1994, Physical review. B, Condensed matter.

Ab initio molecular dynamics for liquid metals.

Hafner, Kresse, G. Kresse, 1995, Physical review. B, Condensed matter.

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

Kresse, Furthmüller, G. Kresse, 1996, Physical review. B, Condensed matter.

Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspective

G. Kresse, D. Sarma, C. Franchini, 2016, 1608.04991.

H-induced reconstructions on Pd(110)

G. Kresse, J. Hafner, P. Sautet, 1998 .

Nonlinear behavior of the band gap of Pb 1-x Eu x Se (0≤x≤1) from first principles

G. Kresse, M. Marsman, K. Hummer, 2008 .

Ionization potentials of solids: the importance of vertex corrections.

Yoyo Hinuma, Georg Kresse, Andreas Grüneis, 2014, Physical review letters.

Ab initio molecular dynamics for open-shell transition metals.

Hafner, Kresse, G. Kresse, 1993, Physical review. B, Condensed matter.

Roskilde University Hidden scale invariance of metals

Ulf R. Pedersen, G. Kresse, J. Dyre, 2015 .

Pathways to dissociation of O2 on Cu (110) surface: first principles simulations

G. Kresse, J. Clarke, S. Y. Liem, 2000 .

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

G. Kresse, M. Schlipf, A. Grüneis, 2023, The Journal of chemical physics.

Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules

Vienna, G. Kresse, M. Schlipf, 2023, Journal of chemical theory and computation.

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

G. Kresse, M. Schlipf, W. Klopper, 2022, Journal of Chemical Physics.

Polaronic hole trapping in doped BaBiO3.

G. Kresse, C. Franchini, R. Podloucky, 2008, Physical review letters.

Structural, vibrational and quasiparticle properties of the Peierls semiconductor $\rm BaBiO_3$: a hybrid functional and self-consistent GW+vertex-corrections study

G. Kresse, M. Marsman, A. Sanna, 2008, 0803.0619.

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces.

A. Alavi, T. Martínez, A. Michaelides, 2015, The Journal of chemical physics.

Raman spectroscopy of template grown single wall carbon nanotubes in zeolite crystals

Georg Kresse, Martin Hulman, Hans Kuzmany, 2003 .

Raman spectroscopy of single wall carbon nanotubes grown in zeolite crystals

G. Kresse, Zikang Tang, M. Hulman, 2004 .

Oxygen Adsorption on Zr(0001): An ab Initio Study

G. Kresse, A. Pasturel, J. Hafner, 2000 .

Possible metastable states in the Ni-W system predicted by ab initio calculations

G. Kresse, J. Hafner, B. Liu, 2000 .

Atomic and electronic structure of diamond (111) surfaces: III. Electronic structure of the clean and hydrogen-covered three-dangling-bond surfaces

G. Kresse, J. Hafner, G. Kern, 1997 .

Complex surface reconstructions solved by ab initio molecular dynamics

Georg Kresse, Peter Varga, Edvin Lundgren, 2003 .

ADSORPTION OF THIOPHENE ON RUS2: AN AB INITIO DENSITY-FUNCTIONAL STUDY

J. Hafner, G. Kresse, V. Smelyansky, 1998 .

Theoretical Analysis of Oxygen Diffusion in monoclinic HfO 2

G. Kresse, T. Nabatame, A. Toriumi, 2003 .

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

Hafner, Kresse, Furthmüller, 1994, Physical review. B, Condensed matter.

Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I)

G. Kresse, D. Sarma, C. Franchini, 2017, The journal of physical chemistry letters.

The AM05 density functional applied to solids.

J. Paier, G. Kresse, R. Armiento, 2008, The Journal of chemical physics.

Finite-field implementation of NMR chemical shieldings for molecules: direct and converse gauge-including projector-augmented-wave methods.

G. Kresse, M. Marsman, G. D. de Wijs, 2013, The Journal of chemical physics.

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

G. Kresse, F. Oba, Y. Hinuma, 2014 .

Hybrid functionals including random phase approximation correlation and second-order screened exchange.

Benjamin G. Janesko, G. Scuseria, J. Paier, 2010, The Journal of chemical physics.

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.

J. Ángyán, G. Kresse, M. Marsman, 2007, The Journal of chemical physics.

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.

J. Paier, G. Kresse, M. Marsman, 2009, The Journal of chemical physics.

First principles molecular dynamics simulations for amorphous HfO2 and Hf1-xSixO2 systems

G. Kresse, T. Nabatame, A. Toriumi, 2005 .

Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory.

G. Kresse, A. Grüneis, Felix Hummel, 2016, Journal of Chemical Theory and Computation.

Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation

G. Kresse, R. Schaub, H. Früchtl, 2017, 1708.09225.

First-principles study of the melting temperature of MgO

G. Kresse, Maximilian Rang, 2019, Physical Review B.

Stabilization principles for polar surfaces of ZnO.

G. Kresse, F. Besenbacher, J. Lauritsen, 2011, ACS nano.