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20052023
most citedOn-the-fly machine learning force field generation: Application to melting points

688 citations · 2.9k across the 33 of their papers we have counts for

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Showing 2005 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2005

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

Adam Kiejna, Georg Kresse, Jutta Rogal +3

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a…