275 citations · 288 across the 5 of their papers we have counts for
5 papers
Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical point
Michael Beerbaum, Julian Heske, Jure Gujt +1
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in t…
Quantifying Gibbs measures of disordered crystals up to the solid-liquid phase transition
Vladislav Efremkin, Julian Heske, Thomas D. Kühne +1
Quantifying the configuration space and the Gibbs measure of thermally disordered condensed matter systems has been a long standing problem. The challenge is to avoid the Gibbs par…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
A High-Performance Quasi-1D MoS Nanoribbon Photodetector
Ganesh Ghimire, Rajesh Kumar Ulaganathan, Agnes Tempez +11
Molybdenum disulfide (MoS) nanoribbons have attracted increased interest due to their properties which can be tailored by tuning their dimensions. Herein, we demonstrate the gr…
Disordered Crystals from First Principles II: Transport Coefficients
Thomas D. Kühne, Julian Heske, Emil Prodan
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-p…