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

Journal Article · · Journal of Chemical Theory and Computation
DOI:https://doi.org/10.1021/ct5003225· OSTI ID:1392403
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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.

Research Organization:
Argonne National Laboratory (ANL)
Sponsoring Organization:
Argonne National Laboratory - Argonne Leadership Computing Facility; Sandia National Laboratories; Swiss National Science Foundation (SNSF); USDOE Office of Science - Office of Basic Energy Sciences - Predictive Theory and Modeling for Materials and Chemical Science Program
DOE Contract Number:
AC02-06CH11357
OSTI ID:
1392403
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 8 Vol. 10; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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