Computational Electronic Structure Theory

Organization profile

Profile Information

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. The electronic structure gives us an atomistic view on matter that is important for many applications. Examples are materials for clean energy production, light-emitting devices (LEDs) or information and communication technologies (ICT). Perturbing the electronic structure, as done in spectroscopy, reveals more information about matter. We develop and use theoretical spectroscopy methods to probe the properties of molecules, molecules on surfaces, nanostructures, as well as semiconductors and their surfaces. We also investigate data as new resource in materials science. We participate in the development of a large scale materials database and study the potential of database driven materials science.

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Photo of Xi Chen
No photo of Marc Dvorak

Marc Dvorak

Person: Postdoctoral researchers

No photo of Lincan Fang

Research Output

Accurate Absolute and Relative Core-Level Binding Energies from GW

Golze, D., Keller, L. & Rinke, P., 5 Mar 2020, In : Journal of Physical Chemistry Letters. 11, 5, p. 1840-1847 8 p.

Research output: Contribution to journalArticleScientificpeer-review

  • Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

    Stuke, A., Kunkel, C., Golze, D., Todorović, M., Margraf, J. T., Reuter, K., Rinke, P. & Oberhofer, H., 1 Dec 2020, In : Scientific Data. 7, 1, 11 p., 58.

    Research output: Contribution to journalArticleScientificpeer-review

    Open Access
  • 112 Downloads (Pure)

    Density functional theory approximations from semiclassical considerations

    Lehtomäki, J., 2020, Aalto University. 105 p.

    Research output: ThesisDoctoral ThesisCollection of Articles

  • Prizes

    2018 Boekman Dissertation Award

    Amber Geurts (Recipient), 2018

    Prize: Invitation or ranking in competition

    2018 ISPIM Dissertation Award

    Amber Geurts (Recipient), 2018

    Prize: Invitation or ranking in competition

    August-Wilhelm Scheer visiting professorship, Technical University Munich

    Patrick Rinke (Recipient), 2017

    Prize: Award or honor granted for academic career


    Lund University

    Marc Dvorak (Visiting researcher)
    21 Oct 201925 Oct 2019

    Activity: Visiting an external institution typesVisit abroad

    Nordcode Seminar

    Patrick Rinke (Organiser), Toni-Matti Karjalainen (Member), Peter McGrory (Member), Kirsi Manninen (Member)
    27 Nov 201929 Nov 2019

    Activity: Participating in or organising an event typesOrganization of a workshop, panel, session or tutorial

    Scale bridging in materials science with machine learning

    Patrick Rinke (Invited speaker)
    17 Sep 2019

    Activity: Talk or presentation typesConference presentation

    Press / Media

    Data sharing is the future of materials research

    Patrick Rinke


    1 item of Media coverage

    Press/Media: Media appearance

    New AI System Speeds Up Material Science R&D

    Patrick Rinke


    2 items of Media coverage

    Press/Media: Media appearance

    Artificial intelligence ARTIST instantly captures materials' properties

    Patrick Rinke


    6 items of Media coverage

    Press/Media: Media appearance