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

Research Database / FORSCHUNGSDATENBANK

Publication 3343956 | Verified

Data Entry: Please note that the research database will be replaced by UNIverse by the end of October 2023. Please enter your data into the system https://universe-intern.unibas.ch. Thanks

Login for users with Unibas email account...

Login for registered users without Unibas email account...

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

JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)

ID	3343956
Author(s)	Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; Kim, Jeongnim; von Lilienfeld, O. Anatole
Author(s) at UniBasel	von Lilienfeld, Anatole
Year	2014
Title	Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions.
Journal	Journal of Chemical Theory and Computation
Volume	10
Number	8
Pages / Article-Number	3417-22
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.
Publisher	American Chemical Society
ISSN/ISBN	1549-9618 ; 1549-9626
edoc-URL	http://edoc.unibas.ch/43355/
Full Text on edoc	No
Digital Object Identifier DOI	10.1021/ct5003225
PubMed ID	http://www.ncbi.nlm.nih.gov/pubmed/26588310
ISI-Number	WOS:000340351200052
Document type (ISI)	Journal Article

18/04/2024

Research Database / FORSCHUNGSDATENBANK