A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations
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Accepted Manuscript (AM)
Author(s)
Gould, Tim
Lebegue, Sebastien
Angyan, Janos G
Bucko, Tomag
Griffith University Author(s)
Year published
2016
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Show full item recordAbstract
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 ...
View more >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.
View less >
View more >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.
View less >
Journal Title
Journal of Chemical Theory and Computation
Volume
12
Issue
12
Copyright Statement
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
Subject
Software engineering
Condensed matter modelling and density functional theory
Theoretical and computational chemistry
Theoretical quantum chemistry
Biochemistry and cell biology