The Material Theory and Quantum Transport group at NMBU studies electronic structure, charge and heat transport, and thermophysical properties of materials. We use first-principles calculations, model Hamiltonians, transport theory, and materials screening, with particular emphasis on thermoelectric materials, porous materials for CO₂ capture, and quantum and semiconductor materials.

Research areas

• Thermoelectric materials

  Thermoelectric materials constitute a long-standing research activity in the group. A recent focus has been the role of momentum-dependent electron scattering in thermoelectric transport. Current work includes the NFR-funded NOMATEC project on materials for thermoelectric cooling, conducted in collaboration with SINTEF Industry and Research Professor Ole M. Løvvik.

• Gas adsorption in porous materials

  Current research on gas adsorption in porous materials is centred on the BEACON project, which studies CO₂ storage in metal–organic frameworks. The project is led by Shreenath Krishnamurthy at SINTEF Industry and includes collaboration with ProfMOF and Planck Technologies.

• StateCraft: Multiscale electronic structure and quantum transport

  We are developing StateCraft, a computational framework that connects first-principles electronic structure with effective models and quantum-transport calculations. The code is designed for efficient, interpretable modelling across electronic-structure and device-relevant length scales.

Group

• Group members

  PhD candidates

• Completed Projects

  • FOX – New ferroelectric organic molecular crystals through computer design and experimental realization (RCN FRINATEK, 2020-2024)
  • Plastic additives: Integrity and cohesion (BASF, 2022-2026)
  • Allotherm - High-throughput alloy design of superior thermoelectric materials (RCN FRINATEK, 2021-2025. Coordinated by SINTEF)
  • MORTY – Momentum resolved electron band structures from electron energy loss spectroscopy. (RCN FRINATEK, 2021-2026. Coordinated by SMN, UiO)

• Completed theses

  PhD thesis

  • Grimenes, Ø. Scattering dependent electronic transport in Thermoelectric Materials with Complex Band Structures (2025)
  • Sødahl, Elin D. Molecular ferroelectric plastic crystals: Computational modeling and discovery (2024).
  • Seyedraofi, Seyedmojtaba, Computational discovery and design of organic molecular ferroelectrics (2024).
  • Tranås, Rasmus Andre. Identifying Materials with Low Lattice Thermal Conductivity Using Machine Learning and Computational Modeling (2023).

  Masters thesis

  • Olsen, Mats Brenne & Holter, Daniel Sander: Finite-difference framework for Semiconductor Quantum Modelling (2026)
  • Xavier, Hendrick: Selvkonsistent Schrödinger–Poisson-modellering av 2DEG i AlGaAs/GaAs- og AlGaN/GaN-heterostrukture (2026)
  • Ødegård, Erik: Reaktormateriale (oppgave med Dynatec) (2024)
  • Klemetsdal, Helge Helø: Machine learning force field simulations of the hybrid organic-inorganic perovskite system (2023).
  • Dey, Aditya: Prediction of Melting Temperature of Organic Molecules using Machine Learning (2023).
  • Steensen, Rakel Tzeng-Ohn: Investigating competing phases in GeTe through phonon dispersion using temperature dependent effective potential (TDEP) (2003)
  • Grimenes, Øven Andreas: Screening of thermoelectric performance of half-Heusler materials and their alloys from first principles (2021).

  Former group members

  • Dario. A. Leon https://scholar.google.com/citations?user=KMv2vOcAAAAJ&hl=en

Prospective master students

We offer master thesis projects in the following areas:

• Modelling of semiconductor structures and devices, such as heterostructures, diodes, and HEMTs. Suitable for students in physics and mechanical engineering.
• Theory and modelling of quantum transport. Primarily suitable for physics students.
• Scientific software development and implementation of computational methods. Suitable for students with a strong background in mathematics or programming.
• Materials modelling and data-driven projects connected to ongoing research activities.