Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
Journal Article
·
· Journal of Chemical Theory and Computation
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Basel (Switzerland)
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:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC04-94AL85000; AC02- 06CH11357
- OSTI ID:
- 1141498
- Report Number(s):
- SAND2014-2491J; 506680
- Journal Information:
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8; ISSN 1549-9618
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 60 works
Citation information provided by
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