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

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


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

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

From flat to tilted

Laura Katharina Scarbath-Evers, René Hammer, Dorothea Golze, Martin Brehm, Daniel Sebastiani, Wolf Widdra 2020 Nanoscale

Local vibrational modes of Si vacancy spin qubits in SiC

Z. Shang, A. Hashemi, Y. Berencen, H-P Komsa, P. Erhart, S. Zhou, M. Helm, A. Krasheninnikov, G. Astakhov 2020 Physical Review B

Heavy Alkali Treatment of Cu(In,Ga)Se2 Solar Cells

Susanne Siebentritt, Enrico Avancini, Marcus Bär, Jakob Bombsch, Emilie Bourgeois, Stephan Buecheler, Romain Carron, Celia Castro, Sebastien Duguay, Roberto Félix, Evelyn Handick, Dimitrios Hariskos, Ville Havu, Philip Jackson, Hannu Pekka Komsa, Thomas Kunze, Maria Malitckaya, Roberto Menozzi, Milos Nesladek, Nicoleta Nicoara, Martti Puska, Mohit Raghuwanshi, Philippe Pareige, Sascha Sadewasser, Giovanna Sozzi, Ayodhya Nath Tiwari, Shigenori Ueda, Arantxa Vilalta-Clemente, Thomas Paul Weiss, Florian Werner, Regan G. Wilks, Wolfram Witte, Max Hilaire Wolter 2020 Advanced Energy Materials
More information on our research in the Research database.
Research database

Research Group Members

Group Leader

Patrick Rinke

Patrick Rinke

Professor (Associate Professor)
Department of Applied Physics


Ville Havu

Vanhempi yliopistonlehtori

Postdoctoral Researchers

Marc Dvorak

Marc Dvorak

Akatemian tutkijatohtori
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

Department of Applied Physics
Kunal Ghosh

Kunal Ghosh

Doctoral Candidate
Probabilistic Machine Learning

Terho Loikkanen

Research Assistant

Markus Hirvensalo

Research Assistant


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
Photo showing Tuomas Rossi
Research & Art Published:

Tuomas Rossi awarded Academy of Finland Postdoctoral Grant

Tuomas Rossi, a Marie Curie Fellow at Chalmers University, was awarded an Academy Postdoctoral Grant to work in the CEST group at the Department of Applied Physics.

Current Events

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