Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Kim, Seongmin; Suh, In-Saeng; Humble, Travis S.; Beck, Thomas; Lee, Eungkyu; Luo, Tengfei

doi:10.1021/acsenergylett.5c04009

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Journal Article · Thu Jan 15 00:00:00 EST 2026 · ACS Energy Letters

DOI:https://doi.org/10.1021/acsenergylett.5c04009· OSTI ID:3018328

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Kyung Hee University, Gyonggi-do (Korea, Republic of)
University of Notre Dame, IN (United States)

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: Korea government (MSIT); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)

Grant/Contract Number:: AC05-00OR22725

Other Award/Contract Number:: RS-2023-00255442

OSTI ID:: 3018328

Alternate ID(s):: OSTI ID: 3019930

Journal Information:: ACS Energy Letters, Journal Name: ACS Energy Letters Journal Issue: 2 Vol. 11; ISSN 2380-8195

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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