Cargando…
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...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6452420/ https://www.ncbi.nlm.nih.gov/pubmed/30865464 http://dx.doi.org/10.1021/acs.jpclett.9b00469 |