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physics.comp-ph2023★ 3 cited
Fixing the Catastrophic Break-down of Single Reference Coupled Cluster Theory for Strongly Correlated Systems: Two Paradigms towards the Implicit Inclusion of High Rank Correlation with Low-Spin Channels
Anish Chakraborty, Rahul Maitra
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster…
physics.comp-ph2022
A Synergistic Approach towards Optimization of Coupled Cluster Amplitudes by Exploiting Dynamical Hierarchy
Chayan Patra, Valay Agarawal, Dipanjali Halder +4
The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the…