Parallelizing the Variational Quantum Eigensolver: From JIT Compilation to Multi-GPU Scaling

Quantum Physics arXiv:2601.09951 (quant-ph) [Submitted on 15 Jan 2026] Title:Parallelizing the Variational Quantum Eigensolver: From JIT Compilation to Multi-GPU Scaling Authors:Rylan Malarchick, Ashton Steed View a PDF of the paper titled Parallelizing the Variational Quantum Eigensolver: From JIT Compilation to Multi-GPU Scaling, by Rylan Malarchick and 1 other authors View PDF HTML (experimental) Abstract:The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across 100 bond lengths using the PennyLane quantum computing framework on an HPC cluster featuring 4$\times$ NVIDIA H100 GPUs (80GB each). We present a comprehensive parallelization study with four phases: (1) Optimizer + JIT compilation achieving 4.13$\times$ speedup, (2) GPU device acceleration achieving 3.60$\times$ speedup at 4 qubits scaling to 80.5$\times$ at 26 qubits, (3) MPI parallelization achieving 28.5$\times$ speedup, and (4) Multi-GPU scaling achieving 3.98$\times$ speedup with 99.4% parallel efficiency across 4 H100 GPUs. The combined effect yields 117$\times$ total speedup for the H$_2$ potential energy surface (593.95s $\rightarrow$ 5.04s). We conduct a CPU vs GPU scaling study from 4--26 qubits, finding GPU advantage at all scales with speedups ranging from 10.5$\times$ to 80.5$\times$. Multi-GPU benchmarks demonstrate near-perfect scaling with 99.4% efficiency and establish that a single H100 can simulate up to 29 qubits before hitting memory limits. The optimized implementation reduces runtime from nearly 10 minutes to 5 seconds, enabling interactive quantum chemistry exploration. Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2601.09951 [quant-ph] (or arXiv:2601.09951v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2601.09951 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Rylan Malarchick [view email] [v1] Thu, 15 Jan 2026 00:21:51 UTC (1,075 KB) Full-text links: Access Paper: View a PDF of the paper titled Parallelizing the Variational Quantum Eigensolver: From JIT Compilation to Multi-GPU Scaling, by Rylan Malarchick and 1 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2026-01 References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) Links to Code Toggle Papers with Code (What is Papers with Code?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)