A method to estimate statistical errors of properties derived from charge-density modelling

DOI10.1107/S2053273318004308zbMATH Open1444.82006WikidataQ55395686 ScholiaQ55395686MaRDI QIDQ5127402

Christian Jelsch, Benoit Guillot, Claude Lecomte, Eduardo C. Escudero-Adán, B. Fournier

Publication date: 22 October 2020

Published in: Acta Crystallographica Section A Foundations and Advances (Search for Journal in Brave)

zbMATH Keywords

uncertaintyMonte Carlo methodstopologyelectron densityintermolecular interactions

Mathematics Subject Classification ID

Stochastic methods applied to problems in equilibrium statistical mechanics (82B31)

Uses Software

• MoPro

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