期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 12, 页码 5920-5930出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00925
关键词
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资金
- Griffith University
- VASP project
- Project 643 [APVV-15-0105]
- Research and Development Operational Program - ERDF [ITMS 26230120002, 26210120002]
- European Union
- State of Hungary - European Social Fund [TAMOP 4.2.4.A/2-11-1-2012-0001]
- GENCI-CCRT/CINES [x2017-085106]
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 H-2 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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