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Espen Sagvolden

Research Scientist

Espen Sagvolden is a research scientist in materials physics at SINTEF. He has also held associate positions at the University of Oslo.

His background is from the theory behind density-functional theory (DFT) and he has postdoc experience from quantum chemistry.

His current work focusses on DFT computations on materials and early application of new methods, like machine-learned DFT-based force fields. He works on adapting highly accurate quantum-chemistry methods (FCIQMC) to solids.


- M.S. Physics (2001) Density functional theory (supervisor Leif Veseth)
- Ph.D. Physics, Tulane University (2007) Density functional theory of noninteger particle numbers. (supervisor John P. Perdew)
- Postdoc Theoretical Chemistry, UC Irvine/Karlsruhe Institute of Technology (supervisor Filipp Furche)

Competence and research areas

- Density functional theory(DFT)
- Wavefunction methods(HF,CC,MP2).
- FCIQMC (Full Configuration Interaction Quantum Monte Carlo)

Special scientific fields of interest:
- Working on extending the application of highly accurate wavefunction methods (FCIQMC) to strongly correlated solids. The method is being applied to battery cathode materials.
- Early user of machine learning force fields (MLFF) for periodic systems. The method is being applied to molecular liquids and molecular solids.

Materials areas:
- Batteries
- Transition-metal oxides
- Water (ice on surfaces, dissolution of small cations)
- Metals
- Adhesion on surfaces
- Asphalt

Selected publications:
- J.P. Perdew, L.A. Constantin, E. Sagvolden, and K. Burke, Relevance of the Slowly Varying Electron Gas to Atoms, Molecules, and Solids, Phys. Rev. Lett. 97, 223002 (2006).
- E. Sagvolden and J.P. Perdew, Discontinuity of the exchange-correlation potential: Support for assumptions used to find it, Phys. Rev. A 77, 012517 (2008).
- E. Sagvolden and F. Furche, Is there symmetry breaking in the first excited singlet state of 2-pyridone dimer?, J. Phys. Chem. A 114, 6897-6903 (2010).
- E.I. Tellgren, S. Kvaal, E. Sagvolden, U. Ekström, A.M. Teale, and T. Helgaker, Choice of basic variables in current-density-functional theory, Phys. Rev. A, 86, 062506 (2012).
- E. Sagvolden, M.F. Sunding, and O. Swang, Surface Reconstruction, Hydration, and Adhesion of Epoxy to the (0001) Surface of α-Berlinite: Insights from Density Functional Theory Calculations, J. Phys. Chem. C 124, 6683-6688 (2020).

Contact info

Visiting address:
Forskningsveien 1