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

DOI10.5540/TCAM.2021.022.03.00423zbMATH Open1527.82048OpenAlexW3186954598MaRDI QIDQ6084576FDOQ6084576

Authors: Fernando L. S. Ferreira 

Publication date: 2 December 2023

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

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

• Function minimization by conjugate gradients
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• Globally convergent Polak-Ribière-Polyak conjugate gradient methods under a modified Wolfe line search
• Some Recent Advances in Density Matrix Theory
• Three modified Polak-Ribière-Polyak conjugate gradient methods with sufficient descent property
• 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

Cited In (1)

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

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