From the 1 of 12 linked papers with an AI index.
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12 papers
turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Iurii Timrov, Nathalie Vast, Ralph Gebauer +1
We introduce turboEELS, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss and in…
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-…
A well-scaling natural orbital theory
Ralph Gebauer, Morrel H. Cohen, Roberto Car
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their join…
turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Xiaochuan Ge, Simon J. Binnie, Dario Rocca +2
We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach…
A favorably-scaling natural-orbital functional theory based on higher-order occupation probabilities
Ralph Gebauer, Morrel H. Cohen, Roberto Car
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body…
Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory
Iurii Timrov, Nathalie Vast, Ralph Gebauer +1
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy-loss and inelastic X-ray scattering spe…