ArticleEurophysics letters2016
Can dielectric spheres accurately model atomic-scale interactions?
Article in Europhysics letters, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Rigorous treatment of pairwise and many-body electrostatic interactions among dielectric spheres at the Debye-Hückel level.The European physical journal. E, Soft matter · 2021Article
- Electrostatics of charged dielectric spheres with application to biological systems. III. Rigorous ionic screening at the Debye-Hückel level.Physical review. E · 2020Article
- Surface charge method for molecular surfaces with curved areal elements I. Spherical triangles.Journal of physics. Condensed matter : an Institute of Physics journal · 2018Article
- Extending electrostatics of dielectric spheres to arbitrary charge distributions with applications to biosystems.Physical review. E · 2017Article
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Authors and funding
4 authors.
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Abstract
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 numbers: 41.20.Cv,32.10.Dk, 87.10.Tf.
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