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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…
math.NA2023
Weighted Trace-Penalty Minimization for Full Configuration Interaction
Weiguo Gao, Yingzhou Li, Hanxiang Shen
A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration…