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

From the 1 of 93 linked papers with an AI index.

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19972023
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations · 50.4k across the 93 of their papers we have counts for

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Showing 2013 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2013★ 136 cited

On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures

Biswajit Santra, Jiří Klimeš, Alexandre Tkatchenko +5

Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals f…