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.
Photo showing researchers from CEST in front of a building.
Back row from left: T. Mikkola, L. Fang, J. Järvi, X. Chen, J. Laakso, D. Sorvisto, J. Löfgren, F. Delesma, M. Stosiek, T. Rossi, E. Lehto; front: O. Krejci (w. Elvis), K. Ghosh, P. Rinke, P. Pisal; missing: H. Homm, A. Tiihonen, V. Havu, M. Iannacchero


Latest Publications

Core-Selective Silver-Doping of Gold Nanoclusters by Surface-Bound Sulphates on Colloidal Templates: From Synthetic Mechanism to Relaxation Dynamics

Sourov Chandra, Alice Sciortino, Shruti Shandilya, Lincan Fang, Xi Chen, Hua Jiang, Leena Sisko Johansson, Marco Cannas, Janne Ruokolainen, Robin H.A. Ras, Fabrizio Messina, Bo Peng, Olli Ikkala 2023 ADVANCED OPTICAL MATERIALS

Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization

Lincan Fang, Xiaomi Guo, Milica Todorovic, Patrick Rinke, Xi Chen 2023 JOURNAL OF CHEMICAL INFORMATION AND MODELING

Role of CsMnCl3 Nanocrystal Structure on Its Luminescence Properties

Anastasia Matuhina, G. Krishnamurthy Grandhi, Fang Pan, Maning Liu, Harri Ali-Löytty, Hussein M. Ayedh, Antti Tukiainen, Jan-Henrik Smått, Ville Vähänissi, Hele Savin, Jingrui Li, Patrick Rinke, Paola Vivo 2023 ACS Applied Nano Materials

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

Low-energy Se ion implantation in MoS2 monolayers

Minh N. Bui, Stefan Rost, Manuel Auge, Jhih Sian Tu, Lanqing Zhou, Irene Aguilera, Stefan Blügel, Mahdi Ghorbani-Asl, Arkady V. Krasheninnikov, Arsalan Hashemi, Hannu Pekka Komsa, Lei Jin, Lidia Kibkalo, Eoghan N. O’Connell, Quentin M. Ramasse, Ursel Bangert, Hans C. Hofsäss, Detlev Grützmacher, Beata E. Kardynal 2022 npj 2D Materials and Applications

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

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen

Pernilla Ekborg-Tanner, J. Magnus Rahm, Victor Rosendal, Maria Bancerek, Tuomas P. Rossi, Tomasz J. Antosiewicz, Paul Erhart 2022 ACS Applied Nano Materials

Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

Azimatu Fangnon, Marc Dvorak, Ville Havu, Milica Todorović, Jingrui Li, Patrick Rinke 2022 ACS Applied Materials and Interfaces
More information on our research in the Research database.
Research database

Research Group Members

Group Leader


 Ville Havu

Ville Havu

Senior University Lecturer

Doctoral, Master Students and Research Assistants

Henrietta Homm

Research Assistant

Manuel Kuchelmeister

Research Assistant

Han Le

Research Assistant

Emma Lehto

Research Assistant

Visiting Researchers

 Xi Chen

Xi Chen

Visiting Researcher
 Marc Dvorak

Marc Dvorak

Visiting Researcher (HRL Laboratories)
 Dorothea Golze

Dorothea Golze

Visiting Researcher (TU Dresden)

Marcelo Marques

Visiting Professor (Instituto Tecnológico de Aeronáutica, Brazil)
 Tuomas Rossi

Tuomas Rossi

Visiting Researcher
 Milica Todorovic

Milica Todorovic

Visiting Researcher (Turku University)


A solar panel with blue sky and a graphic showing perovskite material
Research & Art Published:

Machine learning boosts the discovery of new perovskite solar cell materials

Researchers from CEST group apply machine learning to help identifying suitable solar cell materials
Image of neuromorphic circuits
Research & Art Published:

Prof. Patrick Rinke Awarded Academy Grant for Developing Biologically Inspired Computing Systems

Prof. Rinke’s three-year joint project with VTT aims to make demanding AI computing tasks use less power while maintaining performance.
Graphic showing a birch tree with chemical icons
Research & Art Published:

AI boosts usability of paper-making waste product

Lignin, a side product of wood pulping, is funnelled into new bioproducts with the help of AI
A group of people including children sitting around desks with monitors
Campus, University Published:

Making AI fun at Aalto Family Day

CEST group hosted an interactive AI-inspired display at the recent Aalto Family Day

Current Events

Follow Patrick Rinke and his team

  • Published:
  • Updated:
URL copied!