Global convergence of triangularized orthogonalization-free method

Gao, Weiguo; Li, Yingzhou; Lu, Bichen

doi:10.4310/cms.2023.v21.n1.a9

Cited by 1 publication

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“…While it is not guaranteed to converge to the sparse eigenvectors directly. Some recent works − provide promising paths to address the sparsity issue. Second, the basis sets remain the Hartree–Fock molecular orbitals.…”

Section: Conclusion and Discussionmentioning

confidence: 99%

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Coordinate Descent Full Configuration Interaction for Excited States

Wang,

Zhang,

et al. 2023

J. Chem. Theory Comput.

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An efficient excited state method, named xCDFCI, in the configuration interaction framework is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction (CDFCI) to a multicolumn version for low-lying excited states computation. The optimization problem is addressed via a tailored coordinate descent method. In each iteration, a determinant is selected based on an approximated gradient, and coefficients of all states associated with the selected determinant are updated. A deterministic compression is applied to limit memory usage. We test xCDFCI applied to H2O and N2 molecules under the cc-pVDZ basis set. For both systems, five low-lying excited states in the same symmetry sector are calculated, together with the ground state. xCDFCI also produces accurate binding curves of the carbon dimer in the cc-pVDZ basis with chemical accuracy, where the ground state and four excited states in the same symmetry sector are benchmarked.

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Section: Conclusion and Discussionmentioning

confidence: 99%

“…Moreover, FCI problems have also attracted attention from the numerical linear algebra community in recent years. Many algorithms and analyses − influence the developments above. Other works attempt to incorporate machine learning and reinforcement learning technique to accelerate the FCI calculation. , …”

Section: Introductionmentioning

confidence: 99%