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Title: Application of diffusion Monte Carlo to materials dominated by van der Waals interactions

Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.
 [1] ;  [2] ;  [1] ;  [3] ;  [4]
  1. Argonne National Laboratory (ANL)
  2. Sandia National Laboratory (SNL)
  3. ORNL
  4. University of Basel
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Theory and Computation; Journal Volume: 10; Journal Issue: 8
Research Org:
Oak Ridge National Laboratory (ORNL)
Sponsoring Org:
SC USDOE - Office of Science (SC)
Country of Publication:
United States