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...

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Detalles Bibliográficos
Autores principales: Kim, TongIl, Ri, ChungIl, Yun, HakSung, An, RyongNam, Han, GwangBok, Chae, SungIl, Kim, GyongNam, Jong, GwangChol, Jon, Yung
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
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

Internet

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

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