Weighted Trace-Penalty Minimization for Full Configuration Interaction

DOI10.1137/23M1547676MaRDI QIDQ6189167zbMATH OpenWikidataFDO

Authors Weiguo Gao, Yingzhou Li

Publication date 8 February 2024

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2301.07270

zbMATH Keywords

coordinate descent methodeigensolverfull configuration interactionweighted trace-penalty minimization

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15)

Abstract: A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration Interaction (FCI) method. Theoretical analysis reveals the global minimizers are desired eigenvectors instead of the eigenspace. Analyzing the condition number of the Hessian operator in detail contributes to the determination of a near-optimal weight matrix. With the sparse feature of FCI matrices in mind, the coordinate descent (CD) method is adapted to WTPM and results in WTPM-CD method. The reduction of computational and storage costs in each iteration shows the efficiency of the proposed algorithm. Finally, the numerical experiments demonstrate the capability to address large-scale FCI matrices.

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