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


Latest Publications

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

On the diagonalization of quadratic Hamiltonians

Ville Härkönen, Ivan A. Gonoskov 2022 Journal of Physics A: Mathematical and Theoretical

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

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study

Mikael Kuisma, Benjamin Rousseaux, Krzysztof M. Czajkowski, Tuomas P. Rossi, Timur Shegai, Paul Erhart, Tomasz J. Antosiewicz 2022 ACS Photonics

Structural phase transition of monochalcogenides investigated with machine learning

J. Zhang, F. Zhang, D. Wei, L. Liu, X. Liu, D. Fang, G. X. Zhang, X. Chen, D. Wang 2022 Physical Review B

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

Machine learning force fields based on local parametrization of dispersion interactions

Heikki Muhli, Xi Chen, Albert P. Bartók, Patricia Hernández-León, Gábor Csányi, Tapio Ala-Nissila, Miguel A. Caro 2021 Physical Review B

Atomic and electronic structure of cesium lead triiodide surfaces

Azimatu Seidu, Marc Dvorak, Patrick Rinke, Jingrui Li 2021 Journal of Chemical Physics
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

Xi Chen

Academy Research Fellow
 Milica Todorovic

Milica Todorovic

Research Fellow

Postdoctoral Researchers

Marc Dvorak

Research Fellow
T304 Dept. Applied Physics

Joakim Löfgren

Postdoctoral Researcher

Tuomas Rossi

Academy Postdoctoral Researcher
 Dorothea Golze

Dorothea Golze

Academy Postdoctoral Researcher

Doctoral and Master Students and Research Assistants

Jari Järvi

Doctoral Candidate
T304 Dept. Applied Physics

Matteo Iannacchero

Research assistant (preparing for doctoral thesis)
 Azimatu Fangnon

Azimatu Fangnon

Doctoral Candidate

Tytti Marika Hämäläinen

Research Assistant

Henrietta Pauliina Homm

Research Assistant

Visiting Researchers



Picture from the poster
Research & Art Published:

CEST research acknowledged at Physics Days

Manuel Kuchelmeister received the best poster award at Physics Days 2022
Picture showing the surface from top and side
Research & Art Published:

A theoretical surface study of a potential third generation solar cell material opens up prospects for more efficient solar energy conversion

A new article by the CEST group reveals atomic and electronic structure of perovskite material for future photovoltaic applications.
Cooperation, Research & Art Published:

School of Science researchers now involved in five Centres of Excellence

SCI researchers are partners in three new Centres of Excellence: Life-Inspired Hybrid Materials, Randomness and structures, and Virtual laboratory for molecular level atmospheric transformations.
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.

Current Events

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