6 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…
Assessing the Performance of CC2 for Excited-State Dynamics: A Benchmark Study with Pyrazine
Rui-Hao Bi, Chongxiao Zhao, Ruixin Sun +1
During the ultrafast electronic relaxation of pyrazine, the bright state undergoes rapid decay accompanied by coupled electronic and nuclear motion. We investigate the vibrational…
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…
Stochastic resolution of identity to CC2 for large systems: excited state properties
Chongxiao Zhao, Qi Ou, Joonho Lee +1
We apply a stochastic resolution of identity approximation (sRI) to the CC2 method for excitation energy calculations. A set of stochastic orbitals are employed to decouple the cru…