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Equilibrium Bond Lengths from Orbital-Free Density Functional Theory
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on the bifunctional formalism, i.e., it uses bot...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221999/ https://www.ncbi.nlm.nih.gov/pubmed/32294892 http://dx.doi.org/10.3390/molecules25081771 |