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.
A screenshot showing the CEST group in a Zoom meeting.
Left to right: L. Keller, P. Rinke, B. G.-Väisänen (Coord.), A. Seidu, R. Ibragimova, M. Dvorak, M. Kuchelmeister, J. Laakso, K. Ghosh, V. Havu, T. Rossi, D. Golze, X. Chen, L. Fang, V. Härkönen, J. Löfgren, J. Järvi, H.-P. Komsa, M. Todorovic, E. Lumiaro


Please visit for a more informative group webpage.



Latest 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

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

Dipolar coupling of nanoparticle-molecule assemblies

Jakub Fojt, Tuomas P. Rossi, Tomasz J. Antosiewicz, Mikael Kuisma, Paul Erhart 2021 Journal of Chemical Physics

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations

Arsalan Hashemi, Christopher Linderälv, Arkady V. Krasheninnikov, Tapio Ala-Nissila, Paul Erhart, Hannu Pekka Komsa 2021 Physical Review B

First principles study of the stability of MXenes under an electron beam

Rina Ibragimova, Zhong Peng Lv, Hannu Pekka Komsa 2021 Nanoscale Advances

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

Defect Agglomeration and Electron-Beam-Induced Local-Phase Transformations in Single-Layer MoTe2

Janis Köster, Mahdi Ghorbani-Asl, Hannu Pekka Komsa, Tibor Lehnert, Silvan Kretschmer, Arkady V. Krasheninnikov, Ute Kaiser 2021 Journal of Physical Chemistry C

Formation of Highly Doped Nanostripes in 2D Transition Metal Dichalcogenides via a Dislocation Climb Mechanism

Yung Chang Lin, Jeyakumar Karthikeyan, Yao Pang Chang, Shisheng Li, Silvan Kretschmer, Hannu Pekka Komsa, Po Wen Chiu, Arkady V. Krasheninnikov, Kazu Suenaga 2021 Advanced Materials
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

Ville Havu

Vanhempi yliopistonlehtori

Research Fellows

Postdoctoral Researchers

Marc Dvorak

Marc Dvorak

Academy Postdoctoral Researcher
T304 Dept. Applied Physics

Joakim Löfgren

Postdoctoral Researcher

Tuomas Rossi

Academy Postdoctoral Researcher

Ville Härkönen

Postdoctoral Researcher

Doctoral Students and Research Assistants

Kunal Ghosh

Kunal Ghosh

Doctoral Candidate
Probabilistic Machine Learning
Jari Järvi

Jari Järvi

Doctoral Candidate
T304 Dept. Applied Physics

Levi Keller

Doctoral Candidate
T304 Dept. Applied Physics


Department of Computer Science photo Matti Ahlgren
Research & Art Published:

New Academy projects will investigate drug development, superconductivity and emotional game experience

There are altogether 12 new Academy of Finland projects at the Aalto School of Science. Funding was received from all the three Academy of Finland Research Councils: Biosciences, Health and the Environment, Culture and Society and Natural Sciences and Engineering.
Image of atomic force microscopy
Research & Art Published:

Novel cross-disciplinary approach for identifying complex molecular adsorbates

CEST researchers integrate Bayesian inference with scanning probe experiments to robustly detect surface adsorbate configurations.
Picture of the poster
Research & Art Published:

CEST research acknowledged at the E-MRS Spring Meeting 2021

Jari Järvi wins the Best Poster Award at the annual Spring Meeting of the European Materials Research Society
Logo of Emil Aaltonen Foundation
Research & Art Published:

Emil Aaltonen Foundation Grant Awarded to CEST researcher Jari Järvi

Jari Järvi receives PhD fellowship from the Emil Aaltonen Foundation

Current Events

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