Publications [#374205] of Jianfeng Lu

Papers Published

1. Wang, Z; Zhang, Z; Lu, J; Li, Y, Coordinate Descent Full Configuration Interaction for Excited States., Journal of chemical theory and computation, vol. 19 no. 21 (November, 2023), pp. 7731-7739 [doi]
   (last updated on 2024/11/21)

   Abstract:
   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.