Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers

The most advanced D-Wave Advantage quantum annealer has 5000+ qubits, however, every qubit is connected to a small number of neighbors. As such, implementation of a fully-connected graph results in an order of magnitude reduction in qubit count. To compensate for the reduced number of qubits, one ha...

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Vydané v:	PloS one Ročník 17; číslo 2; s. e0263849
Hlavní autori:	Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Tretiak, Sergei, Dub, Pavel A.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States Public Library of Science 11.02.2022 Public Library of Science (PLoS)
Predmet:	Annealing Approximation Computer and Information Sciences Computer programs computer software Computing Methodologies Earth Sciences Eigenvalues Eigenvectors Electron configuration Electronic structure Electronics - instrumentation Engineering and Technology ground state Laboratories Mathematical analysis MATHEMATICS AND COMPUTING ocean waves Oceans Optimization Physical Sciences Quadratic programming Quantum computing Quantum Theory qubits Qubits (quantum computing) Software Solvers Tabu search Variables United States New Mexico United States > US
ISSN:	1932-6203, 1932-6203
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Popis
Shrnutí:	The most advanced D-Wave Advantage quantum annealer has 5000+ qubits, however, every qubit is connected to a small number of neighbors. As such, implementation of a fully-connected graph results in an order of magnitude reduction in qubit count. To compensate for the reduced number of qubits, one has to rely on special heuristic software such as qbsolv, the purpose of which is to decompose a large quadratic unconstrained binary optimization (QUBO) problem into smaller pieces that fit onto a quantum annealer. In this work, we compare the performance of the open-source qbsolv which is a part of the D-Wave Ocean tools and a new Mukai QUBO solver from Quantum Computing Inc. (QCI). The comparison is done for solving the electronic structure problem and is implemented in a classical mode (Tabu search techniques). The Quantum Annealer Eigensolver is used to map the electronic structure eigenvalue-eigenvector equation to a QUBO problem, solvable on a D-Wave annealer. We find that the Mukai QUBO solver outperforms the Ocean qbsolv with one to two orders of magnitude more accurate energies for all calculations done in the present work, both the ground and excited state calculations. This work stimulates the further development of software to assist in the utilization of modern quantum annealers.
Bibliografia:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 ObjectType-Article-2 ObjectType-Feature-1 content type line 23 LA-UR-21-20566 USDOE Laboratory Directed Research and Development (LDRD) Program 20200056DR; 89233218CNA000001 USDOE Office of Science (SC), Basic Energy Sciences (BES) Competing Interests: The authors have declared that no competing interests exist. Current address: Institute for Advanced Computational Science and Department of Chemistry, Stony Brook University, Stony Brook, New York, United States of America
ISSN:	1932-6203 1932-6203
DOI:	10.1371/journal.pone.0263849