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physics.chem-ph2023
Coordinate Descent Full Configuration Interaction for Excited States
Zhe Wang, Zhiyuan Zhang, Jianfeng Lu +1
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordin…
physics.chem-ph2019★ 47 cited
Coordinate descent full configuration interaction
Zhe Wang, Yingzhou Li, Jianfeng Lu
We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground state calculation in the configuration interaction framework. CDFCI solves an…