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

Dipolar coupling of nanoparticle-molecule assemblies

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

Surface Functionalization of 2D MXenes

Rina Ibragimova, Paul Erhart, Patrick Rinke, Hannu Pekka Komsa 2021 Journal of Physical Chemistry Letters

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

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

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
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
Dorothea Golze

Dorothea Golze

Academy Postdoctoral Researcher

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


A graphic showing a front cover describing the conformer search method
Research & Art Published:

New machine learning approach speeds up search for molecular conformers

A new method based on machine learning facilitates search for molecular conformers
A graphic showing CD spectra of a metal nanocluster
Research & Art Published:

CEST researchers pave the way for calculating circular dichroism (CD) spectra more efficiently

New study by CEST group implements an efficient method for calculating CD spectra in open source GPAW code
A graphic showing a magnifying glass revealing atoms in a structure
Research & Art Published:

A computational deep glance at 2-dimensional MXene materials reveals new insight about their surface properties

New computational study looks at surface functionalization of 2-dimensional materials class
Graphic showing chemical structures in 3D and drawn on yellow background
Research & Art Published:

Method yielding more accurate total energies could boost quantum chemistry calculations

CEST researchers publish new method calculating total energies efficiently and accurately

Current Events

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