works on
density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1

From the 1 of 10 linked papers with an AI index.

activity
20082018
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations · 29.5k across the 10 of their papers we have counts for

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Showing cond-mat.str-elShow all

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cond-mat.str-el2018★ 22 cited

Metal-insulator transition in CaVO thin films: interplay between epitaxial strain, dimensional confinement, and surface effects

Sophie Beck, Gabriele Sclauzero, Uday Chopra +1

We use density functional theory plus dynamical mean-field theory (DFT+DMFT) to study multiple control parameters for tuning the metal-insulator transition (MIT) in CaVO thin f…

cond-mat.str-el2016★ 56 cited

Tuning the metal-insulator transition in d^1 and d^2 perovskites by epitaxial strain: a first principles-based study

Gabriele Sclauzero, Krzysztof Dymkowski, Claude Ederer

We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d^1 and d^2 electron configuration of the transition metal (TM…