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• W2912473055 abstract "We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground state calculation in the configuration interaction framework. CDFCI solves an unconstrained non-convex optimization problem, which is a reformulation of the full configuration interaction eigenvalue problem, via an adaptive coordinate descent method with a deterministic compression strategy. CDFCI captures and updates appreciative determinants with different frequencies proportional to their importance. We show that CDFCI produces accurate variational energy for both static and dynamic correlation by benchmarking the binding curve of nitrogen dimer in the cc-pVDZ basis with $10^{-3}$ mHa accuracy. We also demonstrate the efficiency and accuracy of CDFCI for strongly correlated chromium dimer in the Ahlrichs VDZ basis and produces state-of-the-art variational energy." @default.
• W2912473055 created "2019-02-21" @default.
• W2912473055 creator A5056053058 @default.
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• W2912473055 date "2019-05-01" @default.
• W2912473055 modified "2023-09-23" @default.
• W2912473055 title "Coordinate Descent Full Configuration Interaction" @default.
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• W2912473055 doi "https://doi.org/10.1021/acs.jctc.9b00138" @default.
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