Optimizing Electronic Structure Simulations on a Trapped-ion Quantum Computer using Problem Decomposition

• URL: http://arxiv.org/abs/2102.07045v3
• Date: Tue, 28 Sep 2021 05:39:49 GMT
• Title: Optimizing Electronic Structure Simulations on a Trapped-ion Quantum Computer using Problem Decomposition
• Authors: Yukio Kawashima, Erika Lloyd, Marc P. Coons, Yunseong Nam, Shunji Matsuura, Alejandro J. Garza, Sonika Johri, Lee Huntington, Valentin Senicourt, Andrii O. Maksymov, Jason H. V. Nguyen, Jungsang Kim, Nima Alidoust, Arman Zaribafiyan, Takeshi Yamazaki
• Abstract summary: We experimentally demonstrate an end-to-end pipeline that focuses on minimizing quantum resources while maintaining accuracy. Using density matrix embedding theory as a problem decomposition technique, and an ion-trap quantum computer, we simulate a ring of 10 hydrogen atoms without freezing any electrons. Our experimental results are an early demonstration of the potential for problem decomposition to accurately simulate large molecules on quantum hardware.
• Score: 41.760443413408915
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum hardware. Here, we experimentally demonstrate an end-to-end pipeline that focuses on minimizing quantum resources while maintaining accuracy. Using density matrix embedding theory as a problem decomposition technique, and an ion-trap quantum computer, we simulate a ring of 10 hydrogen atoms without freezing any electrons. The originally 20-qubit system is decomposed into 10 two-qubit problems, making it amenable to currently available hardware. Combining this decomposition with a qubit coupled cluster circuit ansatz, circuit optimization, and density matrix purification, we accurately reproduce the potential energy curve in agreement with the full configuration interaction energy in the minimal basis set. Our experimental results are an early demonstration of the potential for problem decomposition to accurately simulate large molecules on quantum hardware.

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