The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

doi:10.1063/5.0190594

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

2024-03-27

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Erik Rosendahl Kjellgren *

DOI：10.1063/5.0190594

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Abstract

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We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting algorithm, PE-VQE-SCF, on quantum simulators and demonstrate that the computational stress on the quantum device is only slightly increased in terms of gate counts compared to regular VQE-SCF. On the other hand, no increase in shot noise was observed. We illustrate how PE-VQE-SCF may lead to the modeling of real chemical systems using a simulation of the reaction barrier of the Diels-Alder reaction between furan and ethene as an example.

Keywords:

MOLECULAR-ORBITAL METHODS

COUPLED-CLUSTER THEORY

GAUSSIAN-TYPE BASIS

BASIS-SETS

EXCITED-STATES

SYSTEMS

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

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