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The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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DOI：10.1063/5.0190594.png)
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Abstract
En 中文
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
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
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