Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions | Zendy

Anouar Benali | Zendy; Luke Shulenburger | Zendy; Nichols A. Romero | Zendy; Jeongnim Kim | Zendy; O. Anatole von Lilienfeld | Zendy

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Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

Author(s) -

Anouar Benali,

Luke Shulenburger,

Nichols A. Romero,

Jeongnim Kim,

O. Anatole von Lilienfeld

Publication year - 2014

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/ct5003225

Subject(s) - van der waals force , stacking , monte carlo method , van der waals strain , van der waals radius , van der waals surface , diffusion monte carlo , quantum monte carlo , diffusion , statistical physics , physics , chemistry , chemical physics , monte carlo molecular modeling , thermodynamics , molecule , quantum mechanics , markov chain monte carlo , statistics , mathematics , nuclear magnetic resonance

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.

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