A robust and efficient line search for self-consistent field iterations
From MaRDI portal
Publication:2137928
DOI10.1016/j.jcp.2022.111127OpenAlexW3204153030MaRDI QIDQ2137928
Michael F. Herbst, Antoine Levitt
Publication date: 11 May 2022
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2109.14018
self-consistent fielddensity-functional theoryline searchparameter-freeadaptive dampinghigh-throughput
Numerical linear algebra (65Fxx) Partial differential equations of mathematical physics and other areas of application (35Qxx) Applications of quantum theory to specific physical systems (81Vxx)
Related Items (2)
Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations ⋮ Numerical stability and efficiency of response property calculations in density functional theory
Uses Software
Cites Work
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
- Screening in the finite-temperature reduced Hartree-Fock model
- Convergence of gradient-based algorithms for the Hartree-Fock equations
- Anderson Acceleration for Fixed-Point Iterations
- Quantum Theory of the Dielectric Constant in Real Solids
- Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations
- Functions of Matrices
- Dielectric Constant with Local Field Effects Included
- Convergence Analysis of Direct Minimization and Self-Consistent Iterations
This page was built for publication: A robust and efficient line search for self-consistent field iterations
