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

DOI10.5540/TCAM.2021.022.03.00423MaRDI QIDQ6084576zbMATH OpenOpenAlexFDO

Authors Fernando L. S. Ferreira

Publication date 2 December 2023

Published in Trends in Computational and Applied Mathematics (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.5540/tcam.2021.022.03.00423

zbMATH Keywords

Lagrange multipliersmathematical and computational modelingtight-binding density matrix

Mathematics Subject Classification ID

Statistical mechanics in condensed matter (general) (82D03)

Cites work

• scientific article; zbMATH DE number 3266514 (Why is no real title available?)
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• scientific article; zbMATH DE number 3046665 (Why is no real title available?)
• Function minimization by conjugate gradients
• Globally convergent Polak-Ribière-Polyak conjugate gradient methods under a modified Wolfe line search
• Modification of the Wolfe line search rules to satisfy the descent condition in the Polak-Ribière-Polyak conjugate gradient method
• Quantum mechanics for mathematics students. 28th Brazilian mathematics colloquium, Rio de Janeiro, Brazil, July 2011
• Some Recent Advances in Density Matrix Theory
• Three modified Polak-Ribière-Polyak conjugate gradient methods with sufficient descent property

Cited in

(1)

• \textit{Tight-Binding Studio}: a technical software package to find the parameters of tight-binding Hamiltonian

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