Elettra-Sincrotrone Trieste S.C.p.A.

Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting

Organohalide lead perovskites have revolutionized the scenario of emerging photovoltaic technologies. The prototype MAPbI3 perovskite (MA = CH3NH3(+)) has dominated the field, d...

Prediction and observation of an antiferromagnetic topological insulator

Emerging SARS-CoV-2 mutation hot spots include a novel RNA-dependent-RNA polymerase variant

Abstract Background SARS-CoV-2 is a RNA coronavirus responsible for the pandemic of the Severe Acute Respiratory Syndrome (COVID-19). RNA viruses are characterized by a high mut...

Fibrillar Structure and Mechanical Properties of Collagen

Turbo charging time-dependent density-functional theory with Lanczos chains

We introduce a new implementation of time-dependent density-functional theory which allows the entire spectrum of a molecule or extended system to be computed with a numerical e...

GW quasiparticle spectra from occupied states only

We introduce a method that allows for the calculation of quasi-particle\nspectra in the GW approximation, yet avoiding any explicit reference to empty\none-electron states. This...

Optimal representation of the polarization propagator for large-scale<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>calculations

Quasiparticle calculations based on the $GW$ approximation are enhanced by introducing an optimal basis set for the polarization propagator, based on a Wannier representation of...