29.3k citations · 37.7k across the 12 of their papers we have counts for
Showing 2013Show all
2 papers · 1 filter
physics.chem-ph2013
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…
cond-mat.mtrl-sci2013★ 48 cited
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…