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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 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.

Authors:
 [1];  [2];  [1];  [3];  [4]
+ Show Author Affiliations
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Basel (Switzerland)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1141498
Report Number(s):
SAND2014-2491J
Journal ID: ISSN 1549-9618; 506680
Grant/Contract Number:  
AC04-94AL85000; AC02- 06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 10; Journal Issue: 8; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Benali, Anouar, Shulenburger, Luke, Romero, Nichols A., Kim, Jeongnim, and von Lilienfeld, O. Anatole. Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions. United States: N. p., 2014. Web. doi:10.1021/ct5003225.
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Benali, Anouar, Shulenburger, Luke, Romero, Nichols A., Kim, Jeongnim, & von Lilienfeld, O. Anatole. Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions. United States. https://doi.org/10.1021/ct5003225
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Benali, Anouar, Shulenburger, Luke, Romero, Nichols A., Kim, Jeongnim, and von Lilienfeld, O. Anatole. Thu . "Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions". United States. https://doi.org/10.1021/ct5003225. https://www.osti.gov/servlets/purl/1141498.
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@article{osti_1141498,
title = {Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions},
author = {Benali, Anouar and Shulenburger, Luke and Romero, Nichols A. and Kim, Jeongnim and von Lilienfeld, O. Anatole},
abstractNote = {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.},
doi = {10.1021/ct5003225},
journal = {Journal of Chemical Theory and Computation},
number = 8,
volume = 10,
place = {United States},
year = {Thu Jun 12 00:00:00 EDT 2014},
month = {Thu Jun 12 00:00:00 EDT 2014}
}
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https://doi.org/10.1021/ct5003225
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