A density matrix approach to the convergence of the self-consistent field iteration

P Upadhyaya, E Jarlebring, EH Rubensson - arXiv preprint arXiv …, 2018 - arxiv.org
arXiv preprint arXiv:1809.02183, 2018arxiv.org
In this paper, we present a local convergence analysis of the self-consistent field (SCF)
iteration using the density matrix as the state of a fixed-point iteration. Sufficient and almost
necessary conditions for local convergence are formulated in terms of the spectral radius of
the Jacobian of a fixed-point map. The relationship between convergence and certain
properties of the problem is explored by deriving upper bounds expressed in terms of higher
gaps. This gives more information regarding how the gaps between eigenvalues of the …
In this paper, we present a local convergence analysis of the self-consistent field (SCF) iteration using the density matrix as the state of a fixed-point iteration. Sufficient and almost necessary conditions for local convergence are formulated in terms of the spectral radius of the Jacobian of a fixed-point map. The relationship between convergence and certain properties of the problem is explored by deriving upper bounds expressed in terms of higher gaps. This gives more information regarding how the gaps between eigenvalues of the problem affect the convergence, and hence these bounds are more insightful on the convergence behaviour than standard convergence results. We also provide a detailed analysis to describe the difference between the bounds and the exact convergence factor for an illustrative example. Finally we present numerical examples and compare the exact value of the convergence factor with the observed behaviour of SCF, along with our new bounds and the characterization using the higher gaps. We provide heuristic convergence factor estimates in situations where the bounds fail to well capture the convergence.
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