Publications [#362030] of Weitao Yang

Journal Articles

1. Li, J; Chen, Z; Yang, W, Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles., The journal of physical chemistry letters, vol. 13 no. 3 (January, 2022), pp. 894-903 [doi]
   (last updated on 2026/01/16)

   Abstract:
   We applied renormalized singles (RS) in the multireference density functional theory (DFT) to calculate accurate energies of ground and excited states. The multireference DFT approach determines the total energy of the N-electron system as the sum of the (N - 2)-electron energy from a density functional approximation (DFA) and the two-electron addition energies from the particle-particle Tamm-Dancoff approximation (ppTDA), naturally including multireference description. The ppTDA@RS-DFA approach uses the RS Hamiltonian capturing all singles contributions in calculating two-electron addition energies, and its total energy is optimized with the optimized effective potential method. It significantly improves the original ppTDA@DFA. For ground states, ppTDA@RS-DFA properly describes dissociation curves tested and the double bond rotation of ethylene. For excited states, ppTDA@RS-DFA provides accurate excitation energies and largely eliminates the DFA dependence. ppTDA@RS-DFA thus provides an efficient multireference approach to systems with static correlation.