Application of diffusion Monte Carlo to materials dominated by van der Waals interactions
Journal Article
·
· Journal of Chemical Theory and Computation
- Argonne National Laboratory (ANL)
- Sandia National Laboratory (SNL)
- ORNL
- University of Basel
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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1149748
- Journal Information:
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8; ISSN 1549-9618
- Country of Publication:
- United States
- Language:
- English
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