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

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Benali Anouar, Shulenburger Luke, Romero Nichols A., Kim Jeongnim, von Lilienfeld O. Anatole,
Project From atomistic exploration of chemical compound space towards bio-molecular design: Quantum mechanical rational compound design (QM-RCD)
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Original article (peer-reviewed)

Journal Journal of Chemical Theory and Computation
Volume (Issue) 0(0)
Page(s) 0
Title of proceedings Journal of Chemical Theory and Computation
DOI 10.1021/ct5003225


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.