3 papers
physics.chem-ph2025
Noise-reduced stochastic resolution of identity to CC2 for large-scale calculations via tensor hypercontraction
Chongxiao Zhao, Wenjie Dou
The stochastic resolution of identity (sRI) approximation significantly reduces the computational scaling of CC2 from O(N^5) to O(N^3), where N is a measure of system size. However…
physics.chem-ph2025
Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings
Chongxiao Zhao, Chenyang Li, Wenjie Dou
Excited-state gradients and derivative couplings are critical for simulating excited-state dynamics. However, their calculations are very expensive within the coupled-cluster frame…
physics.chem-ph2025
Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculations
Chongxiao Zhao, Qi Ou, Chenyang Li +1
An implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths as well as ground state analytical gradients is presented. The essential 4-in…