Publications per year
Publications per year
Personal profile
Other information
Language Skills:English
German
Research areas
We develop first-principles methods for the description of ground- and excited state properties of materials and use them to model and design materials for application within sustainable energy (photo-catalysis and photovoltaics) and nano (opto)-electronics.
We have activities within the following areas:
- Computational materials discovery including Big-Data driven approaches (machine learning, materials databases, etc.)
- Novel 2D materials and van der Waals heterostructures
- Description of quasiparticles in the solid state (plasmons, excitons, …)
- Many-body methods (RPA and beyond) for high-accuracy total energy calculations
- Charge transport and -transfer at metal/molecule interfaces, e.g. molecular electronic devices
- Energy materials including materials for (photo-)catalysis and photovoltaics
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
Education/Academic qualification
PhD, Technical University of Denmark
2002 → 2005
Physics engineer, Technical University of Denmark
1996 → 2002
External positions
Professor, DTU
2013 → …
Associate professor, DTU
2009 → 2013
Assistant professor, DTU
2006 → 2009
Post doc, Freie Universität Berlin
2005 → 2006
Keywords
- User defined:
- 2D materials
- Energy materials
- Computational materials design
- Density Functional Theory
- Green's function theory
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Collaborations and top research areas from the last five years
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Publications
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Ab Initio Calculations of Quantum Light-Matter Interactions in General Electromagnetic Environments
Svendsen, M. K., Thygesen, K. S., Rubio, A. & Flick, J., 2024, In: Journal of Chemical Theory and Computation. 20, 2, p. 926–936Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile59 Downloads (Pure) -
Ab initio property characterisation of thousands of previously unexplored 2D materials
Lyngby, P. & Thygesen, K. S., 2024, In: 2D materials. 11, 3, 13 p., 035030.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile12 Downloads (Pure) -
Enhancing Metallicity and Basal Plane Reactivity of 2D Materials via Self-Intercalation
Americo, S., Pakdel, S. & Thygesen, K. S., 2024, In: ACS Nano. 18, p. 4746−4755Research output: Contribution to journal › Journal article › Research › peer-review
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GPAW: An open Python package for electronic structure calculations
Mortensen, J. J., Larsen, A. H., Kuisma, M., Ivanov, A. V., Taghizadeh, A., Peterson, A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., Hermes, E. D., Nilsson, F. A., Kastlunger, G., Levi, G., Jónsson, H., Häkkinen, H., Fojt, J., Kangsabanik, J., Sødequist, J. & Lehtomäki, J. & 27 others, , 2024, In: Journal of Chemical Physics. 160, 9, 41 p., 092503.Research output: Contribution to journal › Review › peer-review
Open AccessFile177 Downloads (Pure) -
High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers
Pakdel, S., Rasmussen, A., Taghizadeh, A., Kruse, M., Olsen, T. & Thygesen, K. S., 2024, In: Nature Communications. 15, 1, 10 p., 932.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile17 Downloads (Pure)
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Ab-initio calculation of optical response functions and ground state correlation energies of solids from many-body perturbation theory
Søndersted, A. H. (PhD Student), Thygesen, K. S. (Main Supervisor) & Olsen, T. (Supervisor)
15/09/2023 → 17/06/2027
Project: PhD
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Machine learning point defects for quantum technology
Sharma, K. (PhD Student), Thygesen, K. S. (Main Supervisor), Jacobsen, K. W. (Supervisor) & Rinke, P. (Supervisor)
01/03/2023 → 28/02/2026
Project: PhD
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Automated generation of low-energy modelHamiltonians for materials science
Svaneborg, J. K. (PhD Student), Thygesen, K. S. (Main Supervisor) & Latini, S. (Supervisor)
01/02/2023 → 06/06/2026
Project: PhD
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Machine learning for atomistic materials discovery
Lyngby, P. M. (PhD Student), Thygesen, K. S. (Main Supervisor) & Jacobsen, K. W. (Supervisor)
01/09/2021 → 26/10/2024
Project: PhD
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Global optimization of atomic structures
Larsen, C. (PhD Student), Jacobsen, K. W. (Main Supervisor), Thygesen, K. S. (Supervisor), Andersen, M. (Examiner) & Erhart, P. (Examiner)
01/03/2021 → 31/05/2024
Project: PhD
Activities
- 10 Conference presentations
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A potential approach to grow van der Waals heterostructures based on pulsed laser deposition of solid oxide precursors for thin film photovoltaics
Miakota, D. I. (Speaker), Ghimire, G. (Other), Ulaganathan, R. (Other), Unocic, R. (Other), Geohegan, D. (Guest lecturer), Engberg, S. L. J. (Other), Bertoldo, F. F. (Other), Thygesen, K. S. (Other) & Canulescu, S. (Other)
30 May 2022 → 3 Jun 2022Activity: Talks and presentations › Conference presentations
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A Two-Step Approach Towards the Growth of WS2 Monolayers from Solid Oxide Precursors
Miakota, D. I. (Speaker), Ghimire, G. (Other), Ulaganathan, R. (Other), Unocic, R. (Other), Geohegan, D. (Guest lecturer), Bertoldo, F. F. (Other), Thygesen, K. S. (Other) & Canulescu, S. (Panel member)
9 Feb 2022 → 11 Feb 2022Activity: Talks and presentations › Conference presentations
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Photoluminescence excitation spectroscopy of luminescent centres in hexagonal boron nitride
Fischer, M. (Speaker), Ali, S. (Other), Hötger, A. (Other), Iles-Smith, J. (Other), Xiao, S. (Other), Thygesen, K. S. (Other), Wubs, M. (Other), Holleitner, A. (Other) & Leitherer-Stenger, N. (Other)
7 Jun 2022 → 9 Jun 2022Activity: Talks and presentations › Conference presentations
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Low-temperature spectroscopy of single-photon emitters in irradiation-engineered hexagonal boron nitride
Fischer, M. (Speaker), Ali, S. (Other), Hötger, A. (Other), Iles-Smith, J. (Other), Xiao, S. (Other), Thygesen, K. S. (Other), Wubs, M. (Other), Holleitner, A. (Other) & Leitherer-Stenger, N. (Other)
2 Aug 2022Activity: Talks and presentations › Conference presentations
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Photoluminescence excitation spectroscopy of luminescent centres in hexagonal boron nitride
Fischer, M. (Speaker), Ali, S. (Other), Hötger, A. (Other), Iles-Smith, J. (Other), Xiao, S. (Other), Thygesen, K. S. (Other), Wubs, M. (Other), Holleitner, A. (Other) & Leitherer-Stenger, N. (Other)
30 Nov 2022 → 1 Dec 2022Activity: Talks and presentations › Conference presentations
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