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Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation
A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-type product of a nuclear wave function, X(R), and...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society Publishing
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3928867/ https://www.ncbi.nlm.nih.gov/pubmed/24516183 http://dx.doi.org/10.1098/rsta.2013.0059 |