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Coherent energy exchange between carriers and phonons in Peierls-distorted bi...
In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured... -
Accurate electronic properties and intercalation voltages of olivine-type Li-...
The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as... -
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... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...