From the 1 of 13 linked papers with an AI index.
29.3k citations · 38.7k across the 13 of their papers we have counts for
13 papers
Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
Joshua Elliott, Nicola Colonna, Margherita Marsili +2
The Bethe-Salpeter Equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron-hole interactions. As input, BSE cal…
SIMPLE code: optical properties with optimal basis functions
Gianluca Prandini, Mario Galante, Nicola Marzari +1
We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E. L. Shirley…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells
Margherita Marsili, Edoardo Mosconi, Filippo De Angelis +1
Excitonic effects due to electron-hole coupling play a fundamental role in renormalising energy levels in dye sensitised and organic solar cells determining the driving force for e…
Gauge invariance of thermal transport coefficients
Loris Ercole, Aris Marcolongo, Paolo Umari +1
Thermal transport coefficients are independent of the specific microscopic expression for the energy density and current from which they can be derived through the Green-Kubo formu…
Microscopic theory and quantum simulation of atomic heat transport
Aris Marcolongo, Paolo Umari, Stefano Baroni
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechani…