People

Patrick Rinke

Professori (Associate professor)

T304 Dept. Applied Physics

Contact information

[email protected]

Postal address

Otakaari 1 02150 Espoo Finland

Phone number

+358504433199

Areas of expertise

Theoretical physics, Material science, Computational science, Machine Learning

Honors and awards

August-Wilhelm Scheer visiting professorship, Technical University Munich

Award or honor granted for academic career Department of Applied Physics Jan 2017

Outstanding Referee of Physical Review and Physical Review Letters

Award or honor granted for academic career Department of Applied Physics Jan 2014

Outstanding Postdoctoral Research Achievement Award – Solid State Lighting & Energy Center, University of California at Santa Barbara

Award or honor granted for academic career Department of Applied Physics Jan 2009

German Science Foundation (DFG) research scholarship

2007 - 2009

Award or honor granted for academic career Department of Applied Physics Jan 2007

Thesis Prize - Institute of Physics (UK) Computational Physics Group

Award or honor granted for a specific work Department of Applied Physics Jan 2003

Publications

Improved One-Shot Total Energies from the Linearized GW Density Matrix

Fabien Bruneval, Mauricio Rodriguez-Mayorga, Patrick Rinke, Marc Dvorak 2021 Journal of Chemical Theory and Computation

Surface Functionalization of 2D MXenes

Rina Ibragimova, Paul Erhart, Patrick Rinke, Hannu Pekka Komsa 2021 Journal of Physical Chemistry Letters

Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations

Jari Järvi, Benjamin Alldritt, Ondřej Krejčí, Milica Todorović, Peter Liljeroth, Patrick Rinke 2021 Advanced Functional Materials

Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene

Avijit Kumar, Kaustuv Banerjee, Mikko M. Ervasti, Shawulienu Kezilebieke, Marc Dvorak, Patrick Rinke, Ari Harju, Peter Liljeroth 2021 ACS Nano

Predicting gas-particle partitioning coefficients of atmospheric molecules with machine learning

Emma Lumiaro, Milica Todorović, Theo Kurten, Hanna Vehkamäki, Patrick Rinke 2021 Atmospheric Chemistry and Physics

Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters

Esko Makkonen, Tuomas P. Rossi, Ask Hjorth Larsen, Olga Lopez-Acevedo, Patrick Rinke, Mikael Kuisma, Xi Chen 2021 Journal of Chemical Physics

Atomic and electronic structure of cesium lead triiodide surfaces

Azimatu Seidu, Marc Dvorak, Patrick Rinke, Jingrui Li 2021 Journal of Chemical Physics

Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization

Annika Stuke, Patrick Rinke, Milica Todorovic 2021 Machine Learning: Science and Technology

Assessing the G₀W₀TΓ₀⁽¹⁾ approach

Yanyong Wang, Patrick Rinke, Xinguo Ren 2021 Journal of Chemical Theory and Computation

Efficient Amino Acid Conformer Search with Bayesian Optimization

Lincan Fang, Esko Makkonen, Milica Todorović, Patrick Rinke, Xi Chen 2021 Journal of Chemical Theory and Computation

Boron doping in gallium oxide from first principles

Jouko Lehtomäki, Jingrui Li, Patrick Rinke 2020 Journal of Physics Communications

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Annika Stuke, Christian Kunkel, Dorothea Golze, Milica Todorović, Johannes T. Margraf, Karsten Reuter, Patrick Rinke, Harald Oberhofer 2020 Scientific Data

Bayesian Optimization Structure Search (BOSS)

Joakim Löfgren, Milica Todorovic, Patrick Rinke, Henri Paulamäki, Arttu Tolvanen, Ville Parkkinen, Ulpu Remes, Nuutti Sten 2020

Projective Preferential Bayesian Optimization

Petrus Mikkola, Milica Todorovic, Jari Järvi, Patrick Rinke, Samuel Kaski 2020 37th International Conference on Machine Learning, ICML 2020

Relativistic correction scheme for core-level binding energies from GW

Levi Keller, Volker Blum, Patrick Rinke, Dorothea Golze 2020 The Journal of chemical physics

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

Jari Jarvi, Patrick Rinke, Milica Todorovic 2020 Beilstein Journal of Nanotechnology

DScribe

Lauri Himanen, Marc O.J. Jäger, Eiaki V. Morooka, Filippo Federici Canova, Yashasvi S. Ranawat, David Z. Gao, Patrick Rinke, Adam S. Foster 2020 Computer Physics Communications

Charge Transfer into Organic Thin Films

Alexander T. Egger, Lukas Hörmann, Andreas Jeindl, Michael Scherbela, Veronika Obersteiner, Milica Todorović, Patrick Rinke, Oliver T. Hofmann 2020 Advanced Science

Accurate Absolute and Relative Core-Level Binding Energies from GW

Dorothea Golze, Levi Keller, Patrick Rinke 2020 Journal of Physical Chemistry Letters

Bayesian inference of atomistic structure in functional materials

Milica Todorović, Michael U. Gutmann, Jukka Corander, Patrick Rinke 2019 npj Computational Materials

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

Annika Stuke, Milica Todorović, Matthias Rupp, Christian Kunkel, Kunal Ghosh, Lauri Himanen, Patrick Rinke 2019 Journal of Chemical Physics

Electron-phonon coupling in d-electron solids

Honghui Shang, Adam Argondizzo, Shijing Tan, Jin Zhao, Patrick Rinke, Christian Carbogno, Matthias Scheffler, Hrvoje Petek 2019 PHYSICAL REVIEW RESEARCH

Database-driven high-throughput study of coating materials for hybrid perovskites

Azimatu Seidu, Lauri Himanen, Jingrui Li, Patrick Rinke 2019 New Journal of Physics

Gold diggers

Laura Katharina Scarbath-Evers, Milica Todorović, Dorothea Golze, René Hammer, Wolf Widdra, Daniel Sebastiani, Patrick Rinke 2019 Physical Review Materials

Formation of graphene atop a Si adlayer on the C-face of SiC

Jun Li, Qingxiao Wang, Guowei He, Michael Widom, Lydia Nemec, Volker Blum, Moon Kim, Patrick Rinke, Randall M. Feenstra 2019 Physical Review Materials

Database driven research and the Novel Materials Discovery Laboratory

Patrick Rinke 2019 Abstracts of papers of the American Chemical Society

Data-Driven Materials Science

Lauri Himanen, Amber Geurts, Adam Stuart Foster, Patrick Rinke 2019 Advanced Science

The GW Compendium

Dorothea Golze, Marc Dvorak, Patrick Rinke 2019 Frontiers in Chemistry

Deep Learning Spectroscopy

Kunal Ghosh, Annika Stuke, Milica Todorović, Peter Bjørn Jørgensen, Mikkel N. Schmidt, Aki Vehtari, Patrick Rinke 2019 Advanced Science

Quantum embedding theory in the screened Coulomb interaction

Marc Dvorak, Dorothea Golze, Patrick Rinke 2019 Physical Review Materials

Dynamical configuration interaction

Marc Dvorak, Patrick Rinke 2019 Physical Review B

Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

Judith F. Specht, Eike Verdenhalven, Björn Bieniek, Patrick Rinke, Andreas Knorr, Marten Richter 2018 Physical Review Applied

Activation Energy of Organic Cation Rotation in CH₃NH₃PbI₃ and CD₃NH₃PbI₃

Jingrui Li, Mathilde Bouchard, Peter Reiss, Dmitry Aldakov, Stéphanie Pouget, Renaud Demadrille, Cyril Aumaitre, Bernhard Frick, David Djurado, Mariana Rossi, Patrick Rinke 2018 Journal of Physical Chemistry Letters

Optical properties of silver-mediated DNA from molecular dynamics and time dependent density functional theory

Esko Makkonen, Patrick Rinke, Olga Lopez-Acevedo, Xi Chen 2018 International Journal of Molecular Sciences

Multiscale model for disordered hybrid perovskites

Jingrui Li, Jari Järvi, Patrick Rinke 2018 Physical Review B

All-electron, real-space perturbation theory for homogeneous electric fields

Honghui Shang, Nathaniel Raimbault, Patrick Rinke, Matthias Scheffler, Mariana Rossi, Christian Carbogno 2018 New Journal of Physics

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

Sebastian Kokott, Sergey V. Levchenko, Patrick Rinke, Matthias Scheffler 2018 New Journal of Physics

Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials

Lauri Himanen, Patrick Rinke, Adam Stuart Foster 2018 npj Computational Materials

Core-Level Binding Energies from GW

Dorothea Golze, Jan Wilhelm, Michiel J. Van Setten, Patrick Rinke 2018 Journal of Chemical Theory and Computation

Exploring emerging scientific fields

Amber Geurts, Heidi Henrickson, Nina Granqvist, Patrick Rinke 2018 Arkhimedes

Multi-scale model for the structure of hybrid perovskites

Jari Järvi, Jingrui Li, Patrick Rinke 2018 New Journal of Physics

Special Issue

Orlando Rojas Gaona, Patrick Rinke 2017 Advanced Electronic Materials

Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces

Julia Stähler, Patrick Rinke 2017 Chemical Physics

Lattice dynamics calculations based on density-functional perturbation theory in real space

Honghui Shang, Christian Carbogno, Patrick Rinke, Matthias Scheffler 2017 Computer Physics Communications

Charge-Transfer-Driven Nonplanar Adsorption of F₄TCNQ Molecules on Epitaxial Graphene

Avijit Kumar, Kaustuv Banerjee, Marc Dvorak, Fabian Schulz, Ari Harju, Patrick Rinke, Peter Liljeroth 2017 ACS Nano

Special Issue

Orlando J. Rojas, Patrick Rinke 2017 Advanced Electronic Materials

On the Monte Carlo Description of Hot Carrier Effects and Device Characteristics of III-N LEDs

Pyry Kivisaari, Toufik Sadi, Jingrui Li, Patrick Rinke, Jani Oksanen 2017 Advanced Electronic Materials

Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self-Assembled Monolayers

Oliver T. Hofmann, Patrick Rinke 2017 Advanced Electronic Materials

Doping dependence of the surface phase stability of polar O-terminated (000) ZnO

Simon Erker, Patrick Rinke, Nikolaj Moll, Oliver T. Hofmann 2017 New Journal of Physics

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II

Lukas Gallandi, Noa Marom, Patrick Rinke, Thomas Körzdörfer 2016 Journal of Chemical Theory and Computation

Wave-function inspired density functional applied to the H₂/H₂ ⁺ challenge

Igor Ying Zhang, Patrick Rinke, Matthias Scheffler 2016 New Journal of Physics

Atomic structure of metal-halide perovskites from first principles

Jingrui Li, Patrick Rinke 2016 Physical Review B

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III

Joseph W. Knight, Xiaopeng Wang, Lukas Gallandi, Olga Dolgounitcheva, Xinguo Ren, J. Vincent Ortiz, Patrick Rinke, Thomas Körzdörfer, Noa Marom 2016 Journal of Chemical Theory and Computation

Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation

Igor Ying Zhang, Patrick Rinke, John P. Perdew, Matthias Scheffler 2016 Physical Review Letters

Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions

Matthias Dauth, Fabio Caruso, Stephan Kümmel, Patrick Rinke 2016 Physical Review B

Density functional theory study of the α-γ phase transition in cerium

Marco Casadei, Xinguo Ren, Patrick Rinke, Angel Rubio, Matthias Scheffler 2016 Physical Review B

Benchmark of GW Approaches for the GW100 Test Set

Fabio Caruso, Matthias Dauth, Michiel J. Van Setten, Patrick Rinke 2016 Journal of Chemical Theory and Computation

Enforcing the linear behavior of the total energy with hybrid functionals

Viktor Atalla, Igor Ying Zhang, Oliver T. Hofmann, Xinguo Ren, Patrick Rinke, Matthias Scheffler 2016 Physical Review B

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

Wael Chibani, Xinguo Ren, Matthias Scheffler, Patrick Rinke 2016 Physical Review B

Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3 × 3) - 3C - SiC(-1-1-1) reconstruction

L. Nemec, F. Lazarevic, P. Rinke, M. Scheffler, V. Blum 2015 Physical Review B

GW100: Benchmarking G0W0 for Molecular Systems

Michiel J. van Setten, Fabio Caruso, S. Sharifzadeh, Xinguo Ren, Matthias Scheffler, Fang Liu, J. Lischner, Lin Lin, J.R. Deslippe, S.G. Louie, Chao Yang, Florian Weigend, J.B. Neaton, F. Evers, Patrick Rinke 2015 Journal of Chemical Theory and Computation

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory,

A.C. Ihrig, J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler, V. Blum 2015 New Journal of Physics