Ralph Gebauer

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseu...

Turbo charging time-dependent density-functional theory with Lanczos chains

We introduce a new implementation of time-dependent density-functional theory which allows the entire spectrum of a molecule or extended system to be computed with a numerical e...

Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy

Using a superoperator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a m...

turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory

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

turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory

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 ...

Erratum: Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory [Phys. Rev. B<b>88</b>, 064301 (2013)]