Quantinuum introduces hybrid solver for industrially relevant chemical modeling
New solution could have significant impacts for the automotive, aerospace, semiconductor and oil and gas industries
It’s believed that quantum computing will transform the way we solve chemistry problems, and the Quantinuum scientific team continues to push the envelope towards making that a reality.
In their latest research paper published on the arXiv, Quantinuum scientists describe a new hybrid classical-quantum solver for chemistry. The method they developed can model complex molecules at a new level of efficiency and precision.
Dr. Michał Krompiec, Scientific Project Manager, and his colleague Dr. David Muñoz Ramo, Head of Quantum Chemistry, co-authored the paper, "Strongly Contracted N-Electron Valence State Perturbation Theory Using Reduced Density Matrices from a Quantum Computer".
The implications are significant as their innovation “tackles one of the biggest bottlenecks in modelling molecules on quantum computers,” according to Dr. Krompiec.
Quantum computers are a natural platform to solve chemistry problems. Chemical molecules are made of many interacting electrons, and quantum mechanics can describe the behavior and energies of these electrons.
As Dr. Krompiec explains, “nature is not classical, it is quantum. We want to map the quantum system of interacting electrons into a quantum system of interacting qubits, and then solve it.”
Solving the full picture of electron interactions is extremely difficult, but fortunately it is not always necessary. Scientists usually simplify the task by focusing on the active space of the molecule, a smaller subset of the problem which matters most.
Even with these simplifications, difficulties remain. One challenge is carefully choosing this smaller subset, which describes strongly correlated electrons and is therefore more complex. Another challenge is accurately solving the rest of the system. Solving the chemistry of the complex subset can often be done from perturbation theory using so-called “multi-reference” methods.
In their work, the Quantinuum team came up with a new multi-reference technique. They maintain that only the strongly correlated part of the molecule should be calculated on a quantum computer. This is important, as this part usually scales exponentially with the size of the molecule, making it classically intractable.
The quantum algorithm they used on this part relied on measuring reduced density matrices and feeding them into a multi-reference perturbation theory calculation, a combination that had never been used in this context. Implementing the quantum electronic structure solver on the active space and using measured reduced density matrices makes the problem less computationally expensive and the solution more accurate.
The team tested their workflow on two molecules - H2 and Li2 – using Quantinuum’s hybrid solver implemented in the InQuanto quantum computational chemistry platform and IBM’s 27-qubit device. Quantinuum software is platform inclusive and is often tested on both its own H Series ion-trap quantum systems as well as others.
The non-strongly correlated regions of the molecules were run classically, as they would not benefit from a quantum speedup. The team’s results showed excellent agreement with previous models, meaning their method worked. Beyond that, the method showed great promise for reaching new levels of speed and accuracy for larger molecules.
The future impact of this work could create a new paradigm to perform quantum chemistry. The authors of the paper believe it may represent the best way of computing dynamic correlation corrections to active space-type quantum methods.
As Dr. Krompiec said, “Quantum chemistry can finally be solved with an application of a quantum solver. This can remove the factorial scaling which limits the applicability of this rigorous method to a very small subsystem.”
The idea to use a multi-reference method along with reduced density matrix measurement is quite novel and stems from the diverse backgrounds of the team at Quantinuum. It is a unique application of well-known quantum algorithms to a set of theoretical quantum chemistry problems.
What’s Next
The use cases are vast. Analysis of catalyst and material properties may first benefit from this new method, which will have a tremendous impact in the automotive, aerospace, fine chemicals, semiconductor, and energy industries.
Implementing this method on real hardware is limited by the current noise levels. But as the quality of the qubits increases, the method will unleash its full potential. Quantinuum’s System Model H1 trapped-ion hardware, Powered by Honeywell, benefits from high fidelity qubits, and will be a valuable resource for quantum chemists wishing to follow this work.
This hybrid quantum-classical method promises a path to quantum advantage for important chemistry problems, as machines become more powerful.
As Dr. Krompiec summarizes, “we haven’t just created a toy model that works for near-term devices. This is a fundamental method that will still be relevant as quantum computers continue to mature.”
About Quantinuum
Quantinuum, the world’s largest integrated quantum company, pioneers powerful quantum computers and advanced software solutions. Quantinuum’s technology drives breakthroughs in materials discovery, cybersecurity, and next-gen quantum AI. With over 500 employees, including 370+ scientists and engineers, Quantinuum leads the quantum computing revolution across continents.
In a follow-up to our recent work with Hiverge using AI to discover algorithms for quantum chemistry, we’ve teamed up with Hiverge, Amazon Web Services (AWS) and NVIDIA to explore using AI to improve algorithms for combinatorial optimization.
With the rapid rise of Large Language Models (LLMs), people started asking “what if AI agents can serve as on-demand algorithm factories?” We have been working with Hiverge, an algorithm discovery company, AWS, and NVIDIA, to explore how LLMs can accelerate quantum computing research.
Hiverge – named for Hive, an AI that can develop algorithms – aims to make quantum algorithm design more accessible to researchers by translating high-level problem descriptions in mostly natural language into executable quantum circuits. The Hive takes the researcher’s initial sketch of an algorithm, as well as special constraints the researcher enumerates, and evolves it to a new algorithm that better meets the researcher’s needs. The output is expressed in terms of a familiar programming language, like Guppy or NVIDIA CUDA-Q, making it particularly easy to implement.
The AI is called a “Hive” because it is a collective of LLM agents, all of whom are editing the same codebase. In this work, the Hive was made up of LLM powerhouses such as Gemini, ChatGPT, Claude, Llama, as well as NVIDIA Nemotron, which was accessed through AWS’ Amazon Bedrock service. Many models are included because researchers know that diversity is a strength – just like a team of human researchers working in a group, a variety of perspectives often leads to the strongest result.
Once the LLMs are assembled, the Hive calls on them to do the work writing the desired algorithm; no new training is required. The algorithms are then executed and their ‘fitness’ (how well they solve the problem) is measured. Unfit programs do not survive, while the fittest ones evolve to the next generation. This process repeats, much like the evolutionary process of nature itself.
After evolution, the fittest algorithm is selected by the researchers and tested on other instances of the problem. This is a crucial step as the researchers want to understand how well it can generalize.
In this most recent work, the joint team explored how AI can assist in the discovery of heuristic quantum optimization algorithms, a class of algorithms aimed at improving efficiency across critical workstreams. These span challenges like optimal power grid dispatch and storage placement, arranging fuel inside nuclear reactors, and molecular design and reaction pathway optimization in drug, material, and chemical discovery—where solutions could translate into maximizing operational efficiency, dramatic reduction in costs, and rapid acceleration in innovation.
In other AI approaches, such as reinforcement learning, models are trained to solve a problem, but the resulting "algorithm" is effectively ‘hidden’ within a neural network. Here, the algorithm is written in Guppy or CUDA-Q (or Python), making it human-interpretable and easier to deploy on new problem instances.
This work leveraged the NVIDIA CUDA-Q platform, running on powerful NVIDIA GPUs made accessible by AWS. It’s state-of-the art accelerated computing was crucial; the research explored highly complex problems, challenges that lie at the edge of classical computing capacity. Before running anything on Quantinuum’s quantum computer, the researchers first used NVIDIA accelerated computing to simulate the quantum algorithms and assess their fitness. Once a promising algorithm is discovered, it could then be deployed on quantum hardware, creating an exciting new approach for scaling quantum algorithm design.
More broadly, this work points to one of many ways in which classical compute, AI, and quantum computing are most powerful in symbiosis. AI can be used to improve quantum, as demonstrated here, just as quantum can be used to extend AI. Looking ahead, we envision AI evolving programs that express a combination of algorithmic primitives, much like human mathematicians, such as Peter Shor and Lov Grover, have done. After all, both humans and AI can learn from each other.
As quantum computing power grows, so does the difficulty of error correction. Meeting that demand requires tight integration with high-performance classical computing, which is why we’ve partnered with NVIDIA to push the boundaries of real-time decoding performance.
Realizing the full power of quantum computing requires more than just qubits, it requires error rates low enough to run meaningful algorithms at scale. Physical qubits are sensitive to noise, which limits their capacity to handle calculations beyond a certain scale. To move beyond these limits, physical qubits must be combined into logical qubits, with errors continuously detected and corrected in real time before they can propagate and corrupt the calculation. This approach, known as fault tolerance, is a foundational requirement for any quantum computer intended to solve problems of real-world significance.
Part of the challenge of fault tolerance is the computational complexity of correcting errors in real time. Doing so involves sending the error syndrome data to a classical co-processor, solving a complex mathematical problem on that processor, then sending the resulting correction back to the quantum processor - all fast enough that it doesn’t slow down the quantum computation. For this reason, Quantum Error Correction (QEC) is currently one of the most demanding use-cases for tight coupling between classical and quantum computing.
Given the difficulty of the task, we have partnered with NVIDIA, leaders in accelerated computing. With the help of NVIDIA’s ultra-fast GPUs (and the GPU-accelerated BP-OSD decoder developed by NVIDIA as part of NVIDIA CUDA-Q QEC library), we were able to demonstrate real-time decoding of Helios’ qubits, all in a system that can be connected directly to our quantum processors using NVIDIA NVQLink.
While real-time decoding has been demonstrated before (notably, by our own scientists in this study), previous demonstrations were limited in their scalability and complexity.
In this demonstration, we used Brings’ code, a high-rate code that is possible with our all-to-all connectivity, to encode our physical qubits into noise-resilient logical qubits. Once we had them encoded, we ran gates as well as let them idle to see if we could catch and correct errors quickly and efficiently. We submitted the circuits via both NVIDIA CUDA-Q as well as our own Guppy language, underlining our commitment to accessible, ecosystem-friendly quantum computing.
The results were excellent: we were able to perform low-latency decoding that returned results in the time we needed, even for the faster clock cycles that we expect in future generation machines.
A key part of the achievement here is that we performed something called “correlated” decoding. In correlated decoding, you offload work that would normally be performed on the QPU onto the classical decoder. This is because, in ‘standard’ decoding, as you improve your error correction capabilities, it takes more and more time on the QPU. Correlated decoding elides this cost, saving QPU time for the tasks that only the quantum computer can do.
Stay tuned for our forthcoming paper with all the details.
Every year, APS Global Physics Summit brings together scientific community members from around the world across all disciplines of physics.
Join Quantinuum at this year’s conference, taking place in our backyard, Denver, Colorado, from March 15th – 20th, where we will showcase how our quantum hardware, software, and partnerships are helping define the next era of high-performance and quantum computing.
Find our team at booth #1020 and join our sessions below to discover how we’re advancing quantum technologies and building the bridge between HPC and quantum.
Monday, March 16th
Programmable quantum matter at the frontier of classical computation
Speaker: Andrew Potter
Time: 10:12 – 10:48 am
Benchmarking a 98-qubit trapped-ion quantum computer
Speaker: Charles Baldwin
Time: 12:36 – 12:48 pm
High-Fidelity Quantum operations in the Helios Barium-Ion Processor
Speaker: Anthony Ransford
Time: 4:18 – 4:30 pm
Generative AI Model for Quantum State Preparation
Speaker: Jem Guhit
Time: 4:42 – 4:54 pm
Quantum digital simulations of holographic models using Quantinuum Systems
Speaker: Enrico Rinaldi
Time: 5:54 – 6:30 pm
Tuesday, March 17th
Software-Enabled Innovations that Drive Robust Commercial Operation on Quantinuum Helios
Speaker: Caroline Figgatt
Time: 8:00 – 8:12 am
Improving Clock Speed in the Quantinuum Helios Quantum Computer
Speaker: Adam Reed
Time: 8:12 – 8:24 am
Less Quantum, More Advantage: An End-to-End Quantum Algorithm for the Jones Polynomial
Speaker: Konstantinos Meichanetzidis
Time: 8:48 – 9:00 am
Quantum Operation Pipelining in the Quantinuum Helios Processor
Speaker: Colin Kennedy
Time: 9:00 - 9:12 am
Directly estimating the fidelity of measurement-based quantum computation
Speaker: David Stephen
Time: 9:12 - 9:24 am
Logical algorithms in a quantum error-detecting code on a trapped-ion quantum processor
Speaker: Matthew DeCross
Time: 9:36 - 9:48 am
Separate and efficient characterization of SPAM errors in the presence of leakage
Speaker: Leigh Norris
Time: 10:00 - 10:12 am
Logical benchmarking on a trapped-ion quantum processor
Speaker: Andrew Guo
Time: 12:00 - 12:12 pm
Modelling Actinides Chemistry with Trapped Ion Quantum Computers
Speaker: Carlo Alberto Gaggioli
Time: 3:30 - 3:42 pm
Wednesday, March 18th
Digital quantum magnetism at the frontier of classical simulation
Speaker: Michael Foss-Feig
Time: 8:36 - 9:12 am
Shorter width truncated Taylor series for Hamiltonian dynamics simulations
Speaker: Michelle Wynne Sze
Time: 9:24 - 9:36 am
Quantum-Accelerated DFT+DMFT for Correlated Subspaces in Hemoglobin
Speaker: Juan Pedersen
Time: 9:48 - 10:00 am
Simple logical quantum computation with concatenated symplectic double codes
Speaker: Noah Berthusen
Time: 12:48 - 1:00 pm
When is enough enough? Efficient estimation of quantum properties by stopping early
Speaker: Oliver Hart
Time: 12:48 - 1:00 pm
High-Level Programming of the Quantinuum Helios Processor
Speaker: John Campora
Time: 1:48 - 2:24 pm
Error detection without post-selection in adaptive quantum circuits
Speaker: Eli Chertkov
Time: 4:42 - 4:54 pm
Thursday, March 19th
Below Threshold Logical Quantum Computation at Quantinuum
Speaker: Shival Dasu
Time: 8:00 - 8:36 am
Performing optimal phase measurements with a universal quantum processor
Speaker: Ross Hutson
Time: 8:36 - 8:48 am
Benchmarking with leakage heralded measurements on the Quantinuum Helios processor
Speaker: Victor Colussi
Time: 10:00 am
High-throughput bidirectional microwave-to-optical transduction assessed with a practical quantum capacity
Speaker: Maxwell Urmey
Time: 12:00 - 12:36 pm
Fast quantum state preparation via AI-based Graph Decimation
Speaker: Matteo Puviani
Time: 5:54 - 6:06 pm
Friday, March 20th
2D Tensor Network Methods for Simulation of Spin Models on Quantum Computers
Speaker: Reza Haghshenas
Time: 8:36 - 8:48 am
High-Performance Computing Simulations for Optical Multidimensional Coherent Spectroscopy Studies of Strained Silicon-Vacancy Centers in Diamond
Speaker: Imran Bashir
Time: 10:36 - 10:48 am
High-Performance Statevector Simulation for TKET and Selene with NVIDIA cuStateVec
Speaker: Fabian Finger
Time: 12:36 - 12:48 pm
Part 1: Logic gates on High-rate Quantum LDPC codes using ion trap devices
Speaker: Elijah Durso-Sabina
Time: 12:48 - 1:00 pm
Driving Quantum Computing Forward: QEC, Hardware, and Applications with Quantinuum
Speaker: Natalie Brown
Time: 1:12 - 1:48 pm
A new QCCD computer and new applications
Speaker: Anthony Ransford
Time: 2:24 - 3:00 pm
*All times in MT