Patrick Rinke
Professor
T304 Dept. Applied Physics
Full researcher profile
https://research.aalto.fi/...
Contact information
Email
[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
Publications
Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules
Vitus Besel, Milica Todorović, Theo Kurtén, Patrick Rinke, Hanna Vehkamäki
2023
Scientific Data
Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
Lincan Fang, Xiaomi Guo, Milica Todorovic, Patrick Rinke, Xi Chen
2023
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Updates to the DScribe library : New descriptors and derivatives
Jarno Laakso, Lauri Himanen, Henrietta Homm, Eiaki V. Morooka, Marc O.J. Jäger, Milica Todorović, Patrick Rinke
2023
Journal of Chemical Physics
Role of CsMnCl3 Nanocrystal Structure on Its Luminescence Properties
Anastasia Matuhina, G. Krishnamurthy Grandhi, Fang Pan, Maning Liu, Harri Ali-Löytty, Hussein M. Ayedh, Antti Tukiainen, Jan-Henrik Smått, Ville Vähänissi, Hele Savin, Jingrui Li, Patrick Rinke, Paola Vivo
2023
ACS Applied Nano Materials
Single-Atom Dopants in Plasmonic Nanocatalysts
Daniel Sorvisto, Patrick Rinke, Tuomas P. Rossi
2023
Journal of Physical Chemistry C
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
Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study
Azimatu Fangnon, Marc Dvorak, Ville Havu, Milica Todorović, Jingrui Li, Patrick Rinke
2022
ACS Applied Materials and Interfaces
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
Compositional engineering of perovskites with machine learning
Jarno Laakso, Milica Todorovic, Jingrui Li, Guo-Xu Zhang, Patrick Rinke
2022
Physical Review Materials
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
All-Electron BSE@ GW Method for K-Edge Core Electron Excitation Energies
Yi Yao, Dorothea Golze, Patrick Rinke, Volker Blum, Yosuke Kanai
2022
Journal of Chemical Theory and Computation
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
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
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