A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization-Reference-Cited by-同舟云学术

A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization

Published:2019-12 Issue:1 Volume:9 Page:
ISSN:2045-2322
Container-title:Scientific Reports
language:en
Short-container-title:Sci Rep

Author:

Kim TongIl^ORCID,Ri ChungIl,Yun HakSung,An RyongNam,Han GwangBok,Chae SungIl,Kim GyongNam,Jong GwangChol,Jon Yung

Abstract

AbstractThe 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.

Funder

National Natural Science Foundation under the fourth Five Years Program for Development of Science and Technology of D.P.R. of Korea

Publisher

Springer Science and Business Media LLC

Subject

Multidisciplinary

Link

http://www.nature.com/articles/s41598-019-56312-2.pdf

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