Programmable simulations of molecules and materials with reconfigurable quantum processors

Maskara, Nishad; Ostermann, Stefan; Shee, James; Kalinowski, Marcin; McClain Gomez, Abigail; Araiza Bravo, Rodrigo; Wang, Derek S.; Krylov, Anna I.; Yao, Norman Y.; Head-Gordon, Martin; Lukin, Mikhail D.; Yelin, Susanne F.

doi:10.1038/s41567-024-02738-z

Programmable simulations of molecules and materials with reconfigurable quantum processors

Journal Article · Wed Jan 22 00:00:00 EST 2025 · Nature Physics

DOI:https://doi.org/10.1038/s41567-024-02738-z· OSTI ID:2565874

^[1]; Ostermann, Stefan ^[2]; ^[3]; ^[2]; McClain Gomez, Abigail ^[2]; Araiza Bravo, Rodrigo ^[2]; Wang, Derek S. ^[2]; Krylov, Anna I. ^[4]; ^[2]; Head-Gordon, Martin ^[5]; ^[2]; ^[2]

Harvard Univ., Cambridge, MA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Harvard Univ., Cambridge, MA (United States)
University of California, Berkeley, CA (United States); Rice Univ., Houston, TX (United States)
Univ. of Southern California, Los Angeles, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)

Simulations of quantum chemistry and quantum materials are believed to be among the most important applications of quantum information processors. However, realizing practical quantum advantage for such problems is challenging because of the prohibitive computational cost of programming typical problems into quantum hardware. Here we introduce a simulation framework for strongly correlated quantum systems represented by model spin Hamiltonians that uses reconfigurable qubit architectures to simulate real-time dynamics in a programmable way. Our approach also introduces an algorithm for extracting chemically relevant spectral properties via classical co-processing of quantum measurement results. We develop a digital–analogue simulation toolbox for efficient Hamiltonian time evolution using digital Floquet engineering and hardware-optimized multi-qubit operations to accurately realize complex spin–spin interactions. As an example, we propose an implementation based on Rydberg atom arrays. In addition, we show how detailed spectral information can be extracted from the dynamics through snapshot measurements and single-ancilla control, enabling the evaluation of excitation energies and finite-temperature susceptibilities from a single dataset. To illustrate the approach, we show how to use the method to compute key properties of a polynuclear transition-metal catalyst and two-dimensional magnetic materials.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-05CH11231; SC0021110

OSTI ID:: 2565874

Journal Information:: Nature Physics, Journal Name: Nature Physics Journal Issue: 2 Vol. 21; ISSN 1745-2473

Publisher:: Nature Publishing Group (NPG)Copyright Statement

Country of Publication:: United States

Language:: English

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