Quantum Simulation of Molecular Response Properties in the NISQ Era

• DOI: 10.1021/acs.jctc.3c00731
• Publication Date: 2023-12-06T13:34:57Z
• Authors: Ashutosh Kumar; Ayush Asthana; Vibin Abraham; T. Daniel Crawford; Nicholas J. Mayhall; Yu Zhang; Lukasz Cincio; Sergei Tretiak; Pavel A. Dub
• Keywords: Coupled cluster; Formalism (music)

Accurate modeling of the response molecular systems to an external electromagnetic field is challenging on classical computers, especially in regime strong electronic correlation. In this article, we develop a quantum linear (qLR) theory calculate properties near-term computers. Inspired by recently developed variants counterpart equation motion (qEOM) theory, qLR formalism employs "killer condition" satisfying excitation operator manifolds that offer number theoretical advantages along with reduced resource requirements. We also used qEOM framework work state-specific properties. Further, through noiseless simulations, show calculated using approach are more accurate than ones obtained from coupled-cluster-based models due improved quality ground-state wave function ADAPT-VQE algorithm.