Volume 116, Number 2, October 2016
|Number of page(s)||6|
|Section||Electromagnetism, Optics, Acoustics, Heat Transfer, Classical Mechanics, and Fluid Dynamics|
|Published online||25 November 2016|
Can dielectric spheres accurately model atomic-scale interactions?
1 National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health Bethesda, MD 20894, USA
2 A.F. Ioffe Institute - St. Petersburg, Russia
Received: 25 October 2016
Accepted: 15 November 2016
We calculate the polarization portion of electrostatic interactions at the atomic scale using quantum-mechanical methods such as density functional theories (DFT) and the coupled cluster approach, and using classical methods such as a surface charge method and a polarizable force field. The agreement among various methods is investigated. Using the coupled clusters method CCSD(T) with large basis sets as the reference, we find that for systems comprising two to six atoms and ions in S-states the classical surface charge method performs much better than commonly used DFT methods with moderate basis sets such as B3LYP/6-31G(d,p). The remarkable performance of the classical approach comes as a surprise. The present results indicate that the use of a rigorous formalism of classical electrostatics can be better justified for determining molecular interactions at intermediate distances than some of the widely used methods of quantum chemistry.
PACS: 41.20.Cv – Electrostatics; Poisson and Laplace equations, boundary-value problems / 32.10.Dk – Electric and magnetic moments, polarizabilities / 87.10.Tf – Molecular dynamics simulation
© EPLA, 2016
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