Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations

DOI10.1007/s10910-006-9058-0zbMath1110.92069OpenAlexW2051906496MaRDI QIDQ882583

Juliano B. Francisco, Leandro Martínez, José Mario Martínez

Publication date: 24 May 2007

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-006-9058-0

zbMATH Keywords

density functional theorytrust-region algorithmsLevenberg-Marquardt convergence

Mathematics Subject Classification ID

Chemistry (92E99) Numerical optimization and variational techniques (65K10) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items

On high-order model regularization for multiobjective optimization, A parallel orbital-updating based optimization method for electronic structure calculations, Hybrid spectral gradient method for the unconstrained minimization problem, A robust and efficient line search for self-consistent field iterations, On the computation of large-scale self-consistent-field iterations, Inexact restoration method for minimization problems arising in electronic structure calculations, On High-order Model Regularization for Constrained Optimization, Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges, A Proximal Gradient Method for Ensemble Density Functional Theory, A Riemannian Newton Algorithm for Nonlinear Eigenvalue Problems

Uses Software

• GAUSSIAN

Cites Work

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• Trust Region Methods
• Nonmonotone Spectral Projected Gradient Methods on Convex Sets
• On the convergence of SCF algorithms for the Hartree-Fock equations
• On the Barzilai and Borwein choice of steplength for the gradient method