29.3k citations · 37.7k across the 12 of their papers we have counts for
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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-…
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…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
Turbo charging time-dependent density-functional theory with Lanczos chains
Dario Rocca, Ralph Gebauer, Yousef Saad +1
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numeric…
Density functional theory of dissipative systems
Kieron Burke, Roberto Car, Ralph Gebauer
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. F…
Current in open quantum systems
Ralph Gebauer, Roberto Car
We show that a dissipative current component is present in the dynamics generated by a Liouville-master equation, in addition to the usual component associated with Hamiltonian evo…
Kinetic theory of quantum transport at the nanoscale
Ralph Gebauer, Roberto Car
We present a quantum-kinetic scheme for the calculation of non-equilibrium transport properties in nanoscale systems. The approach is based on a Liouville-master equation for a red…