On the computation of large-scale self-consistent-field iterations

DOI10.1007/s10910-017-0731-2zbMath1392.65094OpenAlexW2574559917MaRDI QIDQ2399216

F. M. Gomes, Marcos Raydan, José Mario Martínez

Publication date: 22 August 2017

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

Full work available at URL: https://doi.org/10.1007/s10910-017-0731-2

zbMATH Keywords

electronic structure calculationslarge-scale eigenvalue calculationssubspace projection matrix

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Eigenvalues, singular values, and eigenvectors (15A18)

Uses Software

• ARPACK

Cites Work

• Unnamed Item
• Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
• Mathematical methods in quantum chemistry. An introduction
• A constrained optimization algorithm for total energy minimization in electronic structure calculations
• Inexact Restoration approach for minimization with inexact evaluation of the objective function
• FEAST As A Subspace Iteration Eigensolver Accelerated By Approximate Spectral Projection
• Some Recent Advances in Density Matrix Theory
• Computational chemistry from the perspective of numerical analysis
• A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
• ARPACK Users' Guide
• Decay Properties of Spectral Projectors with Applications to Electronic Structure

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