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Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

Benali, Anouar and Shulenburger, Luke and Romero, Nichols A. and Kim, Jeongnim and von Lilienfeld, O. Anatole. (2014) Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions. Journal of Chemical Theory and Computation, 10 (8). pp. 3417-3422.

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Official URL: http://edoc.unibas.ch/43355/

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Abstract

van der Waals forces are notoriously difficult to account for from first principles. We have performed extensive calculations to assess the usefulness and validity of diffusion quantum Monte Carlo when predicting van der Waals forces. We present converged results for noble gas solids and clusters, archetypical van der Waals dominated systems, as well as the highly relevant π-π stacking supramolecular complex: DNA + intercalating anticancer drug ellipticine. Analysis of the calculated binding energies underscores the existence of significant interatomic many-body contributions.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1549-9618
e-ISSN:1549-9626
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:12 Apr 2017 11:50
Deposited On:20 Jun 2016 09:35

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