Publications [#331581] of Weitao Yang

Journal Articles

1. Jin, Y; Yang, Y; Zhang, D; Peng, D; Yang, W, Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials., The Journal of chemical physics, vol. 147 no. 13 (October, 2017), pp. 134105 [doi]
   (last updated on 2024/04/19)

   Abstract:
   The optimized effective potential (OEP) that gives accurate Kohn-Sham (KS) orbitals and orbital energies can be obtained from a given reference electron density. These OEP-KS orbitals and orbital energies are used here for calculating electronic excited states with the particle-particle random phase approximation (pp-RPA). Our calculations allow the examination of pp-RPA excitation energies with the exact KS density functional theory (DFT). Various input densities are investigated. Specifically, the excitation energies using the OEP with the electron densities from the coupled-cluster singles and doubles method display the lowest mean absolute error from the reference data for the low-lying excited states. This study probes into the theoretical limit of the pp-RPA excitation energies with the exact KS-DFT orbitals and orbital energies. We believe that higher-order correlation contributions beyond the pp-RPA bare Coulomb kernel are needed in order to achieve even higher accuracy in excitation energy calculations.