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arXiv · 2301.01457

Bootstrap Embedding on a Quantum Computer

Yuan Liu·Oinam R. Meitei·Zachary E. Chin·Arkopal Dutt·Max Tao·Isaac L. Chuang·Troy Van Voorhis
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Abstract

We extend molecular bootstrap embedding to make it appropriate for implementation on a quantum computer. This enables solution of the electronic structure problem of a large molecule as an optimization problem for a composite Lagrangian governing fragments of the total system, in such a way that fragment solutions can harness the capabilities of quantum computers. By employing state-of-art quantum subroutines including the quantum SWAP test and quantum amplitude amplification, we show how a quadratic speedup can be obtained over the classical algorithm, in principle. Utilization of quantum computation also allows the algorithm to match -- at little additional computational cost -- full density matrices at fragment boundaries, instead of being limited to 1-RDMs. Current quantum computers are small, but quantum bootstrap embedding provides a potentially generalizable strategy for harnessing such small machines through quantum fragment matching.

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Yuan Liu, Oinam R. Meitei, Zachary E. Chin, Arkopal Dutt, Max Tao, Isaac L. Chuang, Troy Van Voorhis. 2023-04-25. Bootstrap Embedding on a Quantum Computer. https://doi.org/10.1021/acs.jctc.3c00012

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