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turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in soli…
SporTran: a code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series
Loris Ercole, Riccardo Bertossa, Sebastiano Bisacchi +1
SporTran is a Python utility designed to estimate generic transport coefficients in extended systems, based on the Green-Kubo theory of linear response and the recently introduced…
Quantum ESPRESSO toward the exascale
Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves,…
QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
Aris Marcolongo, Riccardo Bertossa, Davide Tisi +1
We give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theor…
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods
Jacopo Marcheselli, Denis Chateau, Frederic Lerouge +7
Computational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal na…
Gauge optimization of time series for thermal-transport simulations
Aris Marcolongo, Loris Ercole, Stefano Baroni
Thermal and other transport coefficients were recently shown to be largely independent of the microscopic representation of the energy (current) densities or, more generally, of th…