Publications (43)
Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim +6
Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation
JiÅà KlimeÅ¡, Georg Kresse
A direct view at excess electrons in TiO$_2$ rutile and anatase
Martin Setvin, Cesare Franchini, Xianfeng Hao +6
Effective Onsite Interaction for Dynamical Mean-Field Theory
Yusuke Nomura, Merzuk Kaltak, Kazuma Nakamura +7
Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO$_3$
Ciro Taranto, Merzuk Kaltak, Nicolaus Parragh +4
Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling
Tobias Schäfer, Benjamin Ramberger, Georg Kresse
Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: a first-principles study using band unfolding technique
Peitao Liu, Michele Reticcioli, Bongjae Kim +5
The random phase approximation applied to ice
Markus Macher, JiÅà KlimeÅ¡, Cesare Franchini +1
Computing Gibbs free energy differences by interface pinning
Ulf R. Pedersen, Felix Hummel, Georg Kresse +2
Beyond the quasiparticle approximation: Fully self-consistent $GW$ calculations
Manuel Grumet, Peitao Liu, Merzuk Kaltak +2
Screened moments and absence of ferromagnetism in FeAl
Anna Galler, Ciro Taranto, Markus Wallerberger +5
Small Polarons in Transition Metal Oxides
Michele Reticcioli, Ulrike Diebold, Georg Kresse +1
Screened exchange corrections to the random phase approximation from many-body perturbation theory
Felix Hummel, Andreas Grüneis, Georg Kresse +1
Assessing density functionals using many body theory for hybrid perovskites
Menno Bokdam, Jonathan Lahnsteiner, Benjamin Ramberger +2
Charge self-consistent many-body corrections using optimized projected localized orbitals
Malte Schüler, Oleg E. Peil, Gernot J. Kraberger +5
Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis
Tobias Schäfer, Benjamin Ramberger, Georg Kresse
Melting Si: beyond density functional theory
Florian Dorner, Zoran Sukurma, Christoph Dellago +1
Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
Peitao Liu, Bongjae Kim, Xing-Qiu Chen +3
The multiferroic phase of DyFeO$_{3}$:an ab--initio study
Alessandro Stroppa, Martijn Marsman, Georg Kresse +1
Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on-the-fly with Bayesian inference
Ryosuke Jinnouchi, Jonathan Lahnsteiner, Ferenc Karsai +2
Ab initio phase diagram of PbSe crystals calculated with the Random Phase Approximation
Tobias Schäfer, Zhaochuan Fan, Michael Grünwald +1
Predictive GW calculations using plane waves and pseudopotentials
JiÅà KlimeÅ¡, Merzuk Kaltak, Georg Kresse
Room temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab-initio molecular dynamics perspective
Jonathan Lahnsteiner, Georg Kresse, Abhinav Kumar +3
The Finite Temperature Structure of the MAPbI3 Perovskite: Comparing Density Functional Approximations and Force Fields to Experiment
Jonathan Lahnsteiner, Georg Kresse, Jurn Heinen +1
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
First-principle study of the melting temperature of MgO
Max Rang, Georg Kresse
Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
Menno Bokdam, Tobias Sander, Alessandro Stroppa +4
$GW$ vertex corrected calculations for molecular systems
Emanuele Maggio, Georg Kresse
Prediction of new thermodynamically stable aluminum oxides
Yue Liu, Artem R. Oganov, Shengnan Wang +3
Analytic Interatomic Forces in the Random Phase Approximation
Benjamin Ramberger, Tobias Schäfer, Georg Kresse
Theory of Spin-Conserving Excitation of the $N-V^-$ Center in Diamond
Adam Gali, Erik Janzén, Péter Deák +2
Hidden scale invariance of metals
Felix Hummel, Georg Kresse, Jeppe C. Dyre +1
Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
Adam Kiejna, Georg Kresse, Jutta Rogal +3
Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state
James J. Shepherd, Andreas Grüneis, George H. Booth +2
$GW$100: a plane wave perspective for small molecules
Emanuele Maggio, Peitao Liu, Michiel J. van Setten +1
Assessment of correlation energies based on the random-phase approximation
Joachim Paier, Xinguo Ren, Patrick Rinke +4
Correlated excited states in the narrow gap band semiconductor FeSi and antiferromagnetic screening of local spin moments
Sergii Khmelevskyi, Georg Kresse, Peter Mohn
Cubic scaling $GW$: towards fast quasiparticle calculations
Peitao Liu, Merzuk Kaltak, JiÅà KlimeÅ¡ +1
Correlation energy for the homogeneous electron gas: exact Bethe-Salpeter solution and new approximate evaluation
Emanuele Maggio, Georg Kresse
Charge Trapping at the Step Edges of TiO2 Anatase (101)
Martin Setvin, Xianfeng Hao, Benjamin Daniel +7
Singles correlation energy contributions in solids
JiÅà KlimeÅ¡, Merzuk Kaltak, Emanuele Maggio +1
On-the-fly machine learning force field generation: Application to melting points
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse
Converged GW quasiparticle energies for transition metal oxide perovskites
Zeynep Ergonenc, Bongjae Kim, Peitao Liu +2