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

From the 1 of 200 linked papers with an AI index.

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19972026
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations · 78.3k across the 197 of their papers we have counts for

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cond-mat.mtrl-sci2000★ 18 cited

Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen

Ivo Souza, Richard M. Martin, Nicola Marzari +2

We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functi…