803 citations · 3.1k across the 40 of their papers we have counts for
26 papers · 1 filter
Van der Waals Density Functional for Molecular Crystals
Trevor Jenkins, Kristian Berland, Timo Thonhauser
Since the development of the nonlocal correlation functional vdW-DF, the family of van der Waals density functionals has grown to better describe a wide variety of systems. A recen…
Discovering Ferroelectric Plastic (Ionic) Crystals in the Cambridge Structural Database: Database Mining and Computational Assessment
Elin Dypvik Sødahl, Seyedmojtaba Seyedraoufi, Carl Henrik Görbitz +1
Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial…
Database mining and first-principles assessment of organic proton-transfer ferroelectrics
Seyedmojtaba Seyedraoufi, Elin Dypvik Sødahl, Carl Henrik Görbitz +1
In organic proton-transfer ferroelectrics (OPTFe), molecules are linked together in a hydrogen-bonded network and proton transfer (PT) between molecules is the dominant mechanism o…
Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
Kristian Berland, Ole Martin Løvvik, Rasmus Tranås
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimatio…
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis
Rasmus Tranås, Ole Martin Løvvik, Oliver Tomic +1
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT…
Next-generation non-local van der Waals density functional
Debajit Chakraborty, Kristian Berland, T. Thonhauser
The fundamental ideas for a non-local density functional theory -- capable of reliably capturing van der Waals interaction -- were already conceived in the 1990's. In 2004, a semin…