Publications [#325888] of Jianfeng Lu

Papers Published

1. Lu, JL; Yang, HY, A Cubic Scaling Algorithm for Excited States Calculations in Particle-Particle Random Phase Approximation, vol. 340 (July, 2017), pp. 297-308, Elsevier BV [doi]
   (last updated on 2024/04/22)

   Abstract:
   The particle–particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be suitable. It is thus desirable to reduce the computational cost of pp-RPA so that it can be efficiently applied to larger molecules and even solids. This paper introduces an O(N3) algorithm, where N is the number of orbitals, based on an interpolative separable density fitting technique and the Jacobi–Davidson eigensolver to calculate a few low-lying excitations in the pp-RPA framework. The size of the pp-RPA matrix can also be reduced by keeping only a small portion of orbitals with orbital energy close to the Fermi energy. This reduced system leads to a smaller prefactor of the cubic scaling algorithm, while keeping the accuracy for the low-lying excitation energies.