People

Patrick Rinke

Professori (Associate professor)

T304 Dept. Applied Physics

Full researcher profile

https://research.aalto.fi/...

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 or artistic career Department of Applied Physics Jan 2017

Outstanding Referee of Physical Review and Physical Review Letters

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

German Science Foundation (DFG) research scholarship

2007 - 2009

Award or honor granted for academic or artistic 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

Research groups

Computational Electronic Structure Theory, Professor (Associate Professor)

Publications

Lithium-Ion Battery Technology for Voltage Control of Perpendicular Magnetization

Maria Ameziane, Rhodri Mansell, Ville Havu, Patrick Rinke, Sebastiaan van Dijken 2022 Advanced Functional Materials

Editorial: Many-Body Green’s Functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems

Marc Dvorak, Björn Baumeier, Dorothea Golze, Linn Leppert, Patrick Rinke 2022 Frontiers in Chemistry

Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW

Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León, Anja Aarva, Jarkko Etula, Toma Susi, Patrick Rinke, Tomi Laurila, Miguel A. Caro 2022 Chemistry of Materials

Molecular Conformer Search with Low-Energy Latent Space

Xiaomi Guo, Lincan Fang, Yong Xu, Wenhui Duan, Patrick Rinke, Milica Todorović, Xi Chen 2022 Journal of Chemical Theory and Computation

Native Vacancy Defects in MXenes at Etching Conditions

Rina Ibragimova, Patrick Rinke, Hannu Pekka Komsa 2022 Chemistry of Materials

Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models

Soo Ah Jin, Tero Kämäräinen, Patrick Rinke, Orlando J. Rojas, Milica Todorovic 2022 MRS Bulletin

Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111)

Jari Järvi, Milica Todorović, Patrick Rinke 2022 Physical Review B

Roadmap on Machine learning in electronic structure

H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schütt, J. Westermayr, M. Gastegger, R. J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L. M. Ghiringhelli 2022 Electronic Structure

Benchmark of GW Methods for Core-Level Binding Energies

Jiachen Li, Ye Jin, Patrick Rinke, Weitao Yang, Dorothea Golze 2022 Journal of Chemical Theory and Computation

Machine Learning Optimization of Lignin Properties in Green Biorefineries

Joakim Löfgren, Dmitry Tarasov, Taru Koitto, Patrick Rinke, Mikhail Balakshin, Milica Todorović 2022 ACS Sustainable Chemistry and Engineering

Machine learning sparse tight-binding parameters for defects

Christoph Schattauer, Milica Todorović, Kunal Ghosh, Patrick Rinke, Florian Libisch 2022 npj Computational Materials

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

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

Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

Azimatu Fangnon, Marc Dvorak, Ville Havu, Milica Todorović, Jingrui Li, Patrick Rinke 2021 ACS Applied Materials and Interfaces

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

Surface reconstruction of tetragonal methylammonium lead triiodide

Azimatu Seidu, Marc Dvorak, Jari Järvi, Patrick Rinke, Jingrui Li 2021 APL Materials

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

All-Electron [email protected] GW Method for K-Edge Core Electron Excitation Energies

Yi Yao, Dorothea Golze, Patrick Rinke, Volker Blum, Yosuke Kanai 2021 Journal of Chemical Theory and Computation

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

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

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

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

Relativistic correction scheme for core-level binding energies from GW

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

Boron doping in gallium oxide from first principles

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

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

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

Dynamical configuration interaction

Marc Dvorak, Patrick Rinke 2019 Physical Review B

Quantum embedding theory in the screened Coulomb interaction

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

Deep Learning Spectroscopy

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

The GW Compendium

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

Data-Driven Materials Science

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

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

Gold diggers

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

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

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

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

Bayesian inference of atomistic structure in functional materials

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

Exploring emerging scientific fields

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

Core-Level Binding Energies from GW

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

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

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

Multi-scale model for the structure of hybrid perovskites

Jari Järvi, Jingrui Li, Patrick Rinke 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

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

Multiscale model for disordered hybrid perovskites

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

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

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

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

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

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

Oliver T. Hofmann, 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

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

Special Issue

Orlando Rojas Gaona, Patrick Rinke 2017 Advanced Electronic Materials

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

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

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

Julia Stähler, Patrick Rinke 2017 Chemical Physics

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

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

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

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

Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions

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

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

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

Atomic structure of metal-halide perovskites from first principles

Jingrui Li, Patrick Rinke 2016 Physical Review B

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

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

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

Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates

B. Bieniek, O. Hofmann, P. Rinke 2015 Applied Physics Letters

Local aspects of hydrogen-induced metallization of the ZnO(10-10) surface

J. C. Deinert, O. T. Hofmann, Michael Meyer, P. Rinke, J. Stähler 2015 Physical Review B

Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation

M. Hellgren, F. Caruso, D.R. Rohr, X. Ren, A. Rubio, M. Scheffler, P. Rinke 2015 Physical Review B

Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

O.T. Hofmann, P. Rinke, M. Scheffler, G. Heimel 2015 ACS Nano

Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

O.T. Hofmann, P. Rinke, M. Scheffler, G. Heimel 2015 ACS Nano

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

First-principles calculations of indirect Auger recombination in nitride semiconductors

E. Kioupakis, D. Steiauf, P. Rinke, K.T. Delaney, C.G. Van de Walle 2015 Physical Review B

Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

Pyry Kivisaari, Toufik Sadi, Jingrui Li, Vihar Georgiev, Jani Oksanen, Patrick Rinke, Jukka Tulkki 2015 Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD

Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

Pyry Kivisaari, Toufik Sadi, Jingrui Li, Vihar Georgiev, Jani Oksanen, Patrick Rinke, Jukka Tulkki 2015 2015 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2015

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

S.V. Levchenko, X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, M. Scheffler 2015 Microfluidics and Nanofluidics

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

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach

M. Pinheiro, M.J. Caldas, P. Rinke, V. Blum, M. Scheffler 2015 Physical Review B

Beyond the GW approximation: A second-order screened exchange correction

X. Ren, N. Marom, F. Caruso, M. Scheffler, Patrick Rinke 2015 Physical Review B

Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO

H. Sezen, H. Shang, F. Bebensee, Chengwu Yang, M. Buchholz, A. Nefedov, S. Heissler, C. Carbogno, M. Scheffler, P. Rinke, C. Woll 2015 Nature Communications

Evidence for photogenerated intermediate hole polarons in ZnO

H. Sezen, H. Shang, F. Bebensee, Chengwu Yang, M. Buchholz, A. Nefedov, S. Heissler, C. Carbogno, M. Scheffler, P. Rinke, C. Wöll 2015 Nature Communications

Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001)

J. Sforzini, L. Nemec, T. Denig, B. Stadtmüller, T.-L. Lee, C. Kumpf, S. Soubatch, U. Starke, Patrick Rinke, V. Blum, F.C. Bocquet, F.S. Tautz 2015 Physical Review Letters

Multiscale approach to the electronic structure of doped semiconductor surfaces

O. Sinai, O.T. Hofmann, Patrick Rinke, M. Scheffler, G. Heimel, L. Kronik 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

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Paula Havu, Volker Blum, Ville Havu, Patrick Rinke, Matthias Scheffler 2010 Physical Review B