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

From the 1 of 12 linked papers with an AI index.

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19992021
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations · 37.7k across the 12 of their papers we have counts for

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Showing 2016 · physics.chem-phShow all

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physics.chem-ph2016★ 17 cited

A well-scaling natural orbital theory

Ralph Gebauer, Morrel H. Cohen, Roberto Car

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their join…