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A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
The paper describes a new approach to the thermodynamic formalization for calculation of molecular energy and charge distribution in ground state by means of the variational equation of DFT. In order to thermodynamically formalize the molecular calculation, the pseudo chemical potential (PCP) is con...
| Autores principales: | , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6937252/ https://www.ncbi.nlm.nih.gov/pubmed/31889056 http://dx.doi.org/10.1038/s41598-019-56312-2 |