5 papers
Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
Chongxiao Zhao, Wenjie Dou
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system…
Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
Rui-Hao Bi, Chongxiao Zhao, Ruixin Sun +1
In this work, we access the performance of RI-CC2 for ultrafast internal conversion using pyrazine as a benchmark system. We implement analytical gradients and nonadiabatic couplin…
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…
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…
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…