Quantum Simulation of Molecular Response Properties in the NISQ Era

Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this article, we develop a quantum linear response (qLR) theory to calculate molecular response properties...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical theory and computation 2023-12, Vol.19 (24), p.9136-9150
Main Authors: Kumar, Ashutosh, Asthana, Ayush, Abraham, Vibin, Crawford, T. Daniel, Mayhall, Nicholas J., Zhang, Yu, Cincio, Lukasz, Tretiak, Sergei, Dub, Pavel A.
Format: Article
Language:English
Subjects:
Algorithms
Electromagnetic fields
Equations of motion
Operators (mathematics)
Quantum computers
Quantum Electronic Structure
Wave functions
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this article, we develop a quantum linear response (qLR) theory to calculate molecular response properties on near-term quantum computers. Inspired by the recently developed variants of the quantum counterpart of equation of motion (qEOM) theory, the qLR formalism employs “killer condition” satisfying excitation operator manifolds that offer a number of theoretical advantages along with reduced quantum resource requirements. We also used the qEOM framework in this work to calculate the state-specific response properties. Further, through noiseless quantum simulations, we show that response properties calculated using the qLR approach are more accurate than the ones obtained from the classical coupled-cluster-based linear response models due to the improved quality of the ground-state wave function obtained using the ADAPT-VQE algorithm.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.3c00731