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

被引：66

作者：

Benali, Anouar ^{[1
]}

Shulenburger, Luke ^{[2
]}

Romero, Nichols A. ^{[1
]}

Kim, Jeongnim ^{[3
,4
]}

von Lilienfeld, O. Anatole ^{[1
,5
]}

机构：

[1] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA

[2] Sandia Natl Labs, HEDP Theory Dept, Albuquerque, NM 87185 USA

[3] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA

[4] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA

[5] Univ Basel, Dept Chem, Inst Phys Chem, CH-4056 Basel, Switzerland

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2014年 / 10卷 / 08期

基金：

瑞士国家科学基金会;

关键词：

DENSITY-FUNCTIONAL-THEORY; DNA-BASE PAIRS; RARE-GAS; NONCOVALENT INTERACTIONS; WAVE-FUNCTIONS; STACKING INTERACTIONS; INTERACTION ENERGIES; FORCES; MODEL; STATE;

D O I：

10.1021/ct5003225

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 pi-pi stacking supramolecular complex: DNA + intercalating anticancer drug ellipticine. Analysis of the calculated binding energies underscores the existence of significant interatomic many-body contributions.

引用

页码：3417 / 3422

页数：6

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