Interatomic force constants including the DFT-D dispersion contribution
Interatomic force constants including the DFT-D dispersion contribution
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been validated with respect to frozen phonons, and applied on materials where weak cohesive forces play a major role...
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Full title
Interatomic force constants including the DFT-D dispersion contribution
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TN_cdi_proquest_journals_2071282727
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2071282727
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E-ISSN
2331-8422
DOI
10.48550/arxiv.1801.08741
