Quantum simulation of molecular response properties
- URL: http://arxiv.org/abs/2301.06260v1
- Date: Mon, 16 Jan 2023 04:53:16 GMT
- Title: Quantum simulation of molecular response properties
- Authors: Ashutosh Kumar, Ayush Asthana, Vibin Abraham, T. Daniel Crawford,
Nicholas J. Mayhall, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub
- Abstract summary: We develop a quantum linear response (qLR) theory to calculate molecular response properties on near-term quantum computers.
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.
- Score: 4.520197015394451
- License: http://creativecommons.org/licenses/by/4.0/
- Abstract: 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 paper, 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 offers
a number of theoretical advantages along with reduced quantum resource
requirements. We also used the qEOM framework in this work to calculate
state-specific response properties. Further, through noise-less 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
wavefunction obtained using the ADAPT-VQE algorithm.
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