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physics.chem-ph2023
Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
Anish Chakraborty, Pradipta Kumar Samanta, Rahul Maitra
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism o…
physics.chem-ph2022★ 21 cited
Dual Exponential Coupled Cluster Theory: Unitary Adaptation, Implementation in the Variational Quantum Eigensolver Framework and Pilot Applications
Dipanjali Halder, V. S. Prasannaa, Rahul Maitra
In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily…