A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations

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Gould, Tim
Lebegue, Sebastien
Angyan, Janos G
Bucko, Tomag
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2016
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Abstract

By explicitly including fractionally ionic contributions to the polarizability of a many-component system, we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical cost. For nonionic systems, our method is comparable in accuracy to existing approaches. However, it offers substantial improvements in ionic solids, e.g., producing better polarizabilities by over 65% in some cases. It has particular benefits for two-dimensional transition metal dichalcogenides and interactions of H2 with modified coronenes, ionic systems of nanotechnological interest. It thus offers an efficient improvement on existing approaches, valid for a wide range of systems.

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Journal of Chemical Theory and Computation

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12

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12

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This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright 2016 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see 10.1021/acs.jctc.6b00925

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Software engineering

Condensed matter modelling and density functional theory

Theoretical and computational chemistry

Theoretical quantum chemistry

Biochemistry and cell biology

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