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

Area of Science:

• Quantum computing
• Computational chemistry
• Quantum chemistry

Background:

• The Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) is a hybrid quantum-classical algorithm for electronic structure calculations.
• Polarizable embedding (PE) models are crucial for accurately simulating chemical environments but are typically limited to classical computation.

Purpose of the Study:

• To extend polarizable embedding (PE) methods to the quantum computing domain.
• To develop and implement the Polarizable Embedding-Variational Quantum Eigensolver Self Consistent Field (PE-VQE-SCF) algorithm.
• To assess the performance and applicability of PE-VQE-SCF for simulating chemical systems.

Main Methods:

• Formulation and implementation of the PE-VQE-SCF algorithm.
• Testing the algorithm on quantum simulators.
• Simulation of the Diels-Alder reaction barrier between furan and ethene as a benchmark case.

Main Results:

• The PE-VQE-SCF algorithm shows only a slight increase in gate counts compared to the standard VQE-SCF on quantum simulators.
• No significant increase in shot noise was observed when using PE-VQE-SCF.
• The algorithm successfully simulated the reaction barrier of a Diels-Alder reaction, demonstrating its potential for real chemical systems.

Conclusions:

• PE-VQE-SCF effectively extends polarizable embedding to quantum computing.
• The method is computationally efficient and robust against noise on current quantum hardware.
• PE-VQE-SCF offers a promising approach for accurate quantum simulations of complex chemical processes.