Publications (51)
Assessment of correlation energies based on the random-phase approximation
Joachim Paier, Xinguo Ren, Patrick Rinke +4
Unified description of ground and excited states of finite systems: the self-consistent GW approach
Fabio Caruso, Patrick Rinke, Xinguo Ren +2
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
Patrick Rinke, Momme Winkelnkemper, Abdallah Qteish +3
Self-Consistent Green Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept
Wael Chibani, Xinguo Ren, Matthias Scheffler +1
Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction
Jingrui Li, Patrick Rinke
Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films
Christoph Freysoldt, Patrick Rinke, Matthias Scheffler
Theory of excitation transfer between two-dimensional semiconductor and molecular layers
Judith Specht, Eike Verdenhalven, Björn Bieniek +3
Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions
Marc Dvorak, Patrick Rinke
Efficient Bayesian Inference of Atomistic Structure in Complex Functional Materials
Milica TodoroviÄ, Michael U. Gutmann, Jukka Corander +1
Towards efficient orbital-dependent density functionals for weak and strong correlation
Igor Ying Zhang, Patrick Rinke, John P. Perdew +1
First-principles calculations of indirect Auger recombination in nitride semiconductors
Emmanouil Kioupakis, Daniel Steiauf, Patrick Rinke +2
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
Xinguo Ren, Patrick Rinke, Volker Blum +5
Thermodynamic equilibrium conditions of graphene films on SiC
Lydia Nemec, Volker Blum, Patrick Rinke +1
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
Fabio Caruso, Daniel R. Rohr, Maria Hellgren +4
Dielectric anisotropy in the GW space-time method
Christoph Freysoldt, Philipp Eggert, Patrick Rinke +3
Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
Xinguo Ren, Patrick Rinke, Alexandre Tkatchenko +1
Self-consistent GW: All-electron implementation with localized basis functions
Fabio Caruso, Patrick Rinke, Xinguo Ren +2
Image states in metal clusters
Patrick Rinke, Kris Delaney, P. Garcia-Gonzalez +1
Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
Abdallah Qteish, Patrick Rinke, Matthias Scheffler +1
Ultrathin oxides: bulk-oxide-like model surfaces or unique films?
Christoph Freysoldt, Patrick Rinke, Matthias Scheffler
Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3$\times$3)-3C-SiC($\bar{\text{1}}\bar{\text{1}}\bar{\text{1}}$) reconstruction
Lydia Nemec, Florian Lazarevic, Patrick Rinke +2
Wave-function inspired density functional applied to the H$_2$/H$_2^+$ challenge
Igor Ying Zhang, Patrick Rinke, Matthias Scheffler
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT
Paula Havu, Volker Blum, Ville Havu +2
Random-phase approximation and its applications in computational chemistry and materials science
Xinguo Ren, Patrick Rinke, Christian Joas +1
Multi-scale model for disordered hybrid perovskites: the concept of organic cation pair modes
Jingrui Li, Jari Järvi, Patrick Rinke
First-Principles Supercell Calculations of Small Polarons with Proper Account for Long-Range Polarization Effects
Sebastian Kokott, Sergey V Levchenko, Patrick Rinke +1
Database-driven high-throughput study for hybrid perovskite coating materials
Azimatu Seidu, Lauri Himanen, Jingrui Li +1
Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space
Honghui Shang, Christian Carbogno, Patrick Rinke +1
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
Oliver T. Hofmann, Viktor Atalla, Nikolaj Moll +2
Space Charge Transfer in Hybrid Inorganic/Organic Systems
Yong Xu, Oliver T. Hofmann, Raphael Schlesinger +9
Image resonance in the many-body density of states at a metal surface
G. Fratesi, G. P. Brivio, Patrick Rinke +1
Self-interaction in Green's-function theory of the hydrogen atom
W. Nelson, P. Bokes, Patrick Rinke +1
Auger recombination rates in nitrides from first principles
Kris T. Delaney, Patrick Rinke, Chris G. Van de Walle
Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
Patrick Rinke, Anderson Janotti, Matthias Scheffler +1
A multi-scale approach to the electronic structure of doped semiconductor surfaces
Ofer Sinai, Oliver T. Hofmann, Patrick Rinke +3
Multi-scale model for the structure of hybrid perovskites: Analysis of charge migration in disordered MAPbI$_3$ structures
Jari Järvi, Jingrui Li, Patrick Rinke
Vertex corrections in localized and extended systems
Andrew J. Morris, Martin Stankovski, Kris T. Delaney +3
Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
Marco Casadei, Xinguo Ren, Patrick Rinke +2
Benchmark of GW approaches for the GW100 testset
Fabio Caruso, Matthias Dauth, Michiel J. van Setten +1
Piecewise linearity in the $GW$ approximation for accurate quasiparticle energy predictions
Matthias Dauth, Fabio Caruso, Stephan Kümmel +1
Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation
Maria Hellgren, Fabio Caruso, Daniel R. Rohr +4
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
Annika Stuke, Milica TodoroviÄ, Matthias Rupp +4
First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Perturbation Theory
Fabio Caruso, Viktor Atalla, Xinguo Ren +3
The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke +1
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
Honghui Shang, Nathaniel Raimbault, Patrick Rinke +3
Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach
Max Pinheiro, Marilia J. Caldas, Patrick Rinke +2
A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?
Noa Marom, Fabio Caruso, Xinguo Ren +6
Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks
Xinguo Ren, Patrick Rinke, Gustavo E. Scuseria +1
Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
Patrick Rinke, Abdallah Qteish, Joerg Neugebauer +2
Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
Christoph Freysoldt, Philipp Eggert, Patrick Rinke +2
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
Patrick Rinke, Abdallah Qteish, Momme Winkelnkemper +3