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.
CEST researchers standing in a group
Back row from left: P. Henkel, J. Löfgren, M. Stosiek, J. Järvi, O. Krejci; middle: A. Tiihonen, E. Lehto, M. Marques, V. Havu, H. Sandström, M. Iannacchero, J. Laakso; front: L. Fang, F. Delesma, P. Pisal, N. Bhatia, P. Rinke, K. Ghosh

Research

Latest Publications

Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations

Maryam Azizi, Jan Wilhelm, Dorothea Golze, Matteo Giantomassi, Ramón L. Panadés-Barrueta, Francisco A. Delesma, Alexander Buccheri, Andris Gulans, Patrick Rinke, Claudia Draxl, Xavier Gonze 2023 JOURNAL OF OPEN SOURCE SOFTWARE

Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules

Vitus Besel, Milica Todorović, Theo Kurtén, Patrick Rinke, Hanna Vehkamäki 2023 Scientific Data

Ferrofluidic Manipulator : Theoretical Model for Single-Particle Velocity

Zoran M. Cenev, Ville Havu, Jaakko V.I. Timonen, Quan Zhou 2023 IEEE/ASME Transactions on Mechatronics

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

Gold Au(I)6 Clusters with Ligand-Derived Atomic Steric Locking: Multifunctional Optoelectrical Properties and Quantum Coherence

Sourov Chandra, Alice Sciortino, Susobhan Das, Faisal Ahmed, Arijit Jana, Jayoti Roy, Diao Li, Ville Liljeström, Hua Jiang, Leena Sisko Johansson, Xi Chen, Marco Cannas, Thalappil Pradeep, Bo Peng, Robin H.A. Ras, Zhipei Sun, Olli Ikkala, Fabrizio Messina 2023 ADVANCED OPTICAL MATERIALS

An Alternative to the Born Rule : Spectral Quantization

Marc Dvorak 2023 Foundations of Physics

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

Differences in Molecular Adsorption Emanating from the (2 × 1) Reconstruction of Calcite(104)

Jonas Heggemann, Yashasvi S. Ranawat, Ondřej Krejčí, Adam S. Foster, Philipp Rahe 2023 Journal of Physical Chemistry Letters

Screening Mixed-Metal Sn2M(III)Ch2X3 Chalcohalides for Photovoltaic Applications

Pascal Henkel, Jingrui Li, G. Krishnamurthy Grandhi, Paola Vivo, Patrick Rinke 2023 Chemistry of Materials
More information on our research in the Aalto research portal.
Research portal

Aalto Materials Digitalization Platform - AMAD

An open materials data infrastructure for Aalto University

Read more
light spirals

Research Group Members

Group Leader

Lecturers

 Ville Havu

Ville Havu

Senior University Lecturer

Postdoctoral Researchers

Francisco Delesma

Postdoctoral Researcher
 Joakim Löfgren

Joakim Löfgren

Postdoctoral Researcher

Hilda Sandström

Postdoctoral Researcher

Arunima Singh

Postdoctoral Researcher

Matthias Stosiek

Postdoctoral Researcher

Doctoral, Master Students and Research Assistants

Lucas Bandeira

Doctoral Researcher
 Lincan Fang

Lincan Fang

Doctoral Candidate
 Kunal Ghosh

Kunal Ghosh

Doctoral Candidate

Yuhao Zhang

Doctoral Researcher

Henrietta Homm

Research Assistant
 Han Le

Han Le

Research Assistant

Emma Lehto

Research Assistant

Tatu Linnala

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)
 Tuomas Rossi

Tuomas Rossi

Visiting Researcher
 Milica Todorovic

Milica Todorovic

Visiting Researcher (Turku University)

News

graphic showing molecules and a bar chart
Research & Art Published:
Descriptive pic
Awards and Recognition, Research & Art Published:

The winner and runners-up of Aalto University’s Open Science Award 2023

Research Steering Group decided on the winner of the Open Science Award 2023
graphic showing clouds and chemicals on blue background
Research & Art Published:

How machine learning can support atmospheric compound discovery

Read how machine learning can help identifying new compounds in atmosphere

Current Events

Follow Patrick Rinke and his team

  • Published:
  • Updated: