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A Variational Approach to London Dispersion Interactions without Density Distortion
[Image: see text] We introduce a class of variational wave functions that captures the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy optimization yields explicit expressions for the d...
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| Yayımlandı: | J Phys Chem Lett |
|---|---|
| Asıl Yazarlar: | , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
American Chemical
Society
2019
|
| Online Erişim: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6452420/ https://ncbi.nlm.nih.gov/pubmed/30865464 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b00469 |
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