29.3k citations · 29.5k across the 4 of their papers we have counts for
3 papers · 1 filter
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 integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…
Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach, with applications to normal-emission spectra of Cu(001) and Cu(111)
Natasa Stojic, Andrea Dal Corso, Bo Zhou +1
We introduce a new method for simulating photoemission spectra from bulk crystals in the ultra-violet energy range, within a three-step model. Our method explicitly accounts for tr…
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…