title: Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions.
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.
authors.affiliation: Argonne Leadership Computing Facility, Argonne National Laboratory , Argonne, Illinois 60439, United States.
authors.forename: Anouar
authors.initials: A
authors.lastname: Benali
authors.affiliation: HEDP Theory Department, Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.
authors.forename: Luke
authors.initials: L
authors.lastname: Shulenburger
authors.affiliation: Argonne Leadership Computing Facility, Argonne National Laboratory , Argonne, Illinois 60439, United States.
authors.forename: Nichols A
authors.initials: NA
authors.lastname: Romero
authors.affiliation: Materials Science and Technology Division and Computer Science and Mathematics Division, Oak Ridge National Laboratory , Oak Ridge, Tenessee 37831, United States.
authors.forename: Jeongnim
authors.initials: J
authors.lastname: Kim
authors.affiliation: Argonne Leadership Computing Facility, Argonne National Laboratory , Argonne, Illinois 60439, United States.|Institute of Physical Chemistry, Department of Chemistry, University of Basel , Klingelbergstrasse 80, CH-4056 Basel, Switzerland.
authors.forename: O Anatole
authors.initials: OA
authors.lastname: von Lilienfeld