most citedMachine-learning correction to density-functional crystal structure optimization

15 citations · 15 across the 1 of their papers we have counts for

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1 paper

cond-mat.mtrl-sci2021★ 15 cited

Machine-learning correction to density-functional crystal structure optimization

Robert Hussein, Jonathan Schmidt, Tomás Barros +2

Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE)…