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physics.comp-ph2023
Computing photoionization spectra in Gaussian basis sets
Ivan Duchemin, Antoine Levitt
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations cor…
physics.comp-ph2021★ 96 cited
Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach
Ivan Duchemin, Xavier Blase
We present an implementation of the space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localizati…
physics.comp-ph2015★ 45 cited
Exploring approximations to the GW self-energy ionic gradients
C. Faber, P. Boulanger, C. Attaccalite +4
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important s…