Figure from the article: The Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides. J. Phys. Chem. C 119, 13169 (2015)

Quantum transport and excitations



Professor Kristian Sommer Thygesen has received a Villum Investigator Grant of DKK 30 million to continue his work with developing new materials with tailored properties.


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The group develops and applies first-principles methods for the description of ground- and excited state properties of materials.

Kristian S. Thygesen holds the ERC Consolidator Grant: Controlling light-matter interactions via quantum designed 2D materials (LIMA)

We have activities within the following areas:

  1. Computational materials discovery including Big-Data driven approaches (machine learning, materials databases, etc.)

  2. Novel 2D materials and van der Waals heterostructures

  3. Description of quasiparticles in the solid state (plasmons, excitons, …) 

  4. Many-body methods (RPA and beyond) for high-accuracy total energy calculations

  5. Charge transport and -transfer at metal/molecule interfaces, e.g. molecular electronic devices 

  6. Energy materials including materials for (photo-)catalysis and photovoltaics

We are developing the density functional theory and many-body code GPAW

Find the GPAW code here 

We are are developing the open Computational Materials Repository for storing, managing, and sharing data from electronic structure calculations.

See the open Computational Materials Repository

We have recently launched the Computational 2D Materials Database with reference calculations of structural, energetic, electronic, magnetic, and optical properties for hundreds of 2D materials.  

We are involved in the Centers of Excellence


Find Kristian S. Thygesens publications on Google Scholar


Kristian Sommer Thygesen
DTU Physics
+45 45 25 31 88