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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sociedade Brasileira de Matemática Aplicada e Computacional
2021-09-01
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| Series: | Trends in Computational and Applied Mathematics |
| Subjects: | |
| Online Access: | https://tcam.sbmac.org.br/tema/article/view/1430 |