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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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
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author Kim, TongIl
Ri, ChungIl
Yun, HakSung
An, RyongNam
Han, GwangBok
Chae, SungIl
Kim, GyongNam
Jong, GwangChol
Jon, Yung
author_facet Kim, TongIl
Ri, ChungIl
Yun, HakSung
An, RyongNam
Han, GwangBok
Chae, SungIl
Kim, GyongNam
Jong, GwangChol
Jon, Yung
author_sort Kim, TongIl
collection PubMed
description 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 conceptualized, where a molecule is broken into multi-phase(atom) one-component(electron) systems and the energy of system is represented as PCP. Calculation of the molecular energy and atomic charge by PCP is put forward, thereafter the approach is proved to be valid and its efficiency (accuracy and calculation speed) is verified.
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spelling pubmed-69372522020-01-06 A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization Kim, TongIl Ri, ChungIl Yun, HakSung An, RyongNam Han, GwangBok Chae, SungIl Kim, GyongNam Jong, GwangChol Jon, Yung Sci Rep Article 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 conceptualized, where a molecule is broken into multi-phase(atom) one-component(electron) systems and the energy of system is represented as PCP. Calculation of the molecular energy and atomic charge by PCP is put forward, thereafter the approach is proved to be valid and its efficiency (accuracy and calculation speed) is verified. Nature Publishing Group UK 2019-12-30 /pmc/articles/PMC6937252/ /pubmed/31889056 http://dx.doi.org/10.1038/s41598-019-56312-2 Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Kim, TongIl
Ri, ChungIl
Yun, HakSung
An, RyongNam
Han, GwangBok
Chae, SungIl
Kim, GyongNam
Jong, GwangChol
Jon, Yung
A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
title A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
title_full A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
title_fullStr A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
title_full_unstemmed A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
title_short A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
title_sort novel method for calculation of molecular energies and charge distributions by thermodynamic formalization
topic Article
url 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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