A Mathematical and Computational Proposal for the Development of Tight-Binding Order-N Density Matrix Methodology

A Mathematical and Computational Proposal for the Development of Tight-Binding Order-N Density Matrix Methodology

The aim of this paper is to present, in a broad context, a proposal of mathematical foundation that serves as framework for the development of the electronic structure calculation methodology called “DMTB-Densit Matrix Tight Binding method.” ), which was originally presented in the literature by the...

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Hlavní autoři: Julius Monteiro de Barros Filho, Fernanda Lúcia Sá Ferreira, Moisés Augusto da Silva Monteiro de Araújo
Médium: Článek
Jazyk:English
Vydáno: Sociedade Brasileira de Matemática Aplicada e Computacional 2021-09-01
Edice:Trends in Computational and Applied Mathematics
Témata:
Tight-Binding Density Matrix
Mathematical and Computational Modeling
Lagrange multipliers
On-line přístup:https://tcam.sbmac.org.br/tema/article/view/1430

Internet

https://tcam.sbmac.org.br/tema/article/view/1430

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