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 (10)

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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• Solutions of Hartree-Fock equations for Coulomb systems
• Preconditioned spectral gradient method
• The Barzilai and Borwein Gradient Method for the Large Scale Unconstrained Minimization Problem
• Two-Point Step Size Gradient Methods
• Newton’s Method with a Model Trust Region Modification
• Inexact spectral projected gradient methods on convex sets
• 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

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