-
ML-ready Curie temperatures and descriptors extracted from the JuHemd database
The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors. Descriptors... -
Data publication: Impact of electronic correlations on high-pressure iron: in...
Simulation and literature data on the electrical and thermal conductivity of high-pressure iron. The raw simulation data was generated from time-dependent density functional... -
Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their... -
Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their... -
Koopmans spectral functionals: an open-source periodic-boundary implementation
Koopmans' spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is... -
Pushing the limits of the donor-acceptor copolymer strategy for intramolecula...
Donor–acceptor (D–A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems... -
Radial spin texture of the Weyl fermions in chiral tellurium
In the present record we provide the theoretical calculations used in the article: G. Gatti et al., Radial Spin Texture of the Weyl Fermions in Chiral Tellurium, Phys. Rev.... -
Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their... -
Koopmans spectral functionals: an open-source periodic-boundary implementation
Koopmans' spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is...