Department of Applied Physics

Computational Electronic Structure Theory (CEST)

The Computational Electronic Structure Theory Group is developing electronic structure and machine learning methods and applies them to pertinent problems in material science, surface science, physics, chemistry and the nano sciences.
Group photo of CEST


Please visit for a more informative group webpage.



Latest Publications

The fox and the hound

Diego Colombara, Kevin Conley, Maria Malitckaya, Hannu Pekka Komsa, Martti J. Puska 2020 Journal of Materials Chemistry A

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

Materials Informatics

Lauri Himanen 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


Thomas D. Kuehne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schutt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valery Weber, Urban Borstnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans Pabst, Tiziano Mueller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria Tabacchi, Andreas Gloss, Michael Lass, Iain Bethune, Christopher J. Mundy, Christian Plessl, Matt Watkins, Joost VandeVondele, Matthias Krack, Jurg Hutter 2020 Journal of Chemical Physics

Projective Preferential Bayesian Optimization

Petrus Mikkola, Milica Todorovic, Jari Järvi, Patrick Rinke, Samuel Kaski 2020

Band Bending and Valence Band Quantization at Line Defects in MoS2

Clifford Murray, Camiel van Efferen, Wouter Jolie, Jeison Antonio Fischer, Joshua Hall, Achim Rosch, Arkady V. Krasheninnikov, Hannu Pekka Komsa, Thomas Michely 2020 ACS Nano

Phonons and excitons in ZrSe2-ZrS2 alloys

Sean M. Oliver, Joshua J. Fox, Arsalan Hashemi, Akshay Singh, Randal L. Cavalero, Sam Yee, David W. Snyder, R. Jaramillo, Hannu-Pekka Komsa, Patrick M. Vora 2020 Journal of Materials Chemistry C
More information on our research in the Research database.
Research database

Research Group Members

Group Leader

Patrick Rinke

Patrick Rinke

Professori (Associate professor)


Ville Havu

Vanhempi yliopistonlehtori

Postdoctoral Researchers

Marc Dvorak

Marc Dvorak

Academy Postdoctoral Researcher
Department of Applied Physics
 Dorothea Golze

Dorothea Golze

Academy Postdoctoral Researcher

Joakim Löfgren

Postdoctoral researcher

Doctoral Students and Research Assistants

Levi Keller

Doctoral candidate
Department of Applied Physics
Jari Järvi

Jari Järvi

Doctoral candidate
Department of Applied Physics
Kunal Ghosh

Kunal Ghosh

Doctoral Candidate
Probabilistic Machine Learning

Terho Loikkanen

Research Assistant

Markus Hirvensalo

Research Assistant


Relativistic corrections (RC) greatly improve the accuracy of evGW0 calculations for the CORE65 benchmark set of molecular core excitations
Research & Art Published:

Simple accuracy boost for core excitation calculations

Relativistic corrections that are important for core excitations in molecules and materials are incorporated in complex quantum mechanical calculations in an efficient manner.
Image accompanying publication that resolves the structure of TCNE films on copper
Research & Art Published:

Deciphering the structure of nanosystems with machine learning

The CEST group joins forces with a team in Austria to solve a long-standing puzzle in nanoscience.
The data is based on NREL. The image is spiced up with a background
Research & Art Published:

Patrick Rinke awarded Academy of Finland funding

The LearnSolar project receives funding for machine-learning based discovery of new solar cell materials.
The professors
Research & Art Published:

Ten new Academy projects awarded to the School of Science

The projects will investigate questions from nuclear fusion, solar energy, bio inspired materials, and many more

Current Events

Follow Patrick Rinke and his team

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