From the 1 of 13 linked papers with an AI index.
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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…
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…
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…
First-principles investigation of organic photovoltaic materials C, C, [C]PCBM, and bis-[C]PCBM using a many-body -Lanczos approach
Xiaofeng Qian, Paolo Umari, Nicola Marzari
We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C, C, [6,6]-phenyl-C-butyr…
Relativistic Solar Cells
Paolo Umari, Edoardo Mosconi, Filippo De Angelis
Hybrid AMX3 perovskites (A=Cs, CH3NH3; M=Sn, Pb; X=halide) have revolutionized the scenario of emerging photovoltaic technologies. Introduced in 2009 by Kojima et al., a rapid evol…