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koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Edward Linscott, Nicola Colonna, Riccardo De Gennaro +5
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional fr…
A finite field approach to solving the Bethe Salpeter equation
Ngoc Linh Nguyen, He Ma, Marco Govoni +2
We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation o…
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-…
Koopmans-compliant spectral functionals for extended systems
Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti +1
Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imp…
Photoemission Spectroscopy and Orbital Imaging from Koopmans-Compliant Functionals
Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti +2
The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires comp…
Koopmans-compliant functionals and their performance against reference molecular data
Giovanni Borghi, Andrea Ferretti, Ngoc Linh Nguyen +2
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional…