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.
We are thrilled to announce a groundbreaking addition to our technology suite: the Quantum Error Correction (QEC) decoder toolkit. This essential tool empowers users to decode syndromes and implement real-time corrections, an essential step towards achieving fault-tolerant quantum computing. As the only company offering this crucial capability to our users, we are paving the way for the future of quantum technology.
We are dedicated to realizing universal fault-tolerant quantum computing by the end of this decade. A key component of this mission is equipping our customers with essential QEC workflows, making advanced quantum computing more accessible than ever before.
Our QEC decoding toolkit is enabled by our real-time hybrid compute capability, which executes Web Assembly (Wasm) in our stack in both hardware and emulator environments. This enables the use of libraries (like linear algebra and graph libraries) and complex data structures (like vectors and graphs).
Our real-time hybrid compute capability enables a new frontier in classical-quantum hybrid computing. Our release of the QEC decoder toolkit marks a maturing from just running quantum circuits to running full quantum algorithms, interacting in depth with classical resources in real-time so that each platform (quantum, classical) can be focused where it performs best.
QEC decoding is one of the most exciting – and necessary – applications of hybrid computing capacity. Before now, error correction needed to be done with lookup tables: a list specifying the correction for each syndrome. This is not scalable: the number of syndromes grows exponentially with the distance (which is like the “error correcting power”) of the code. This means that codes hefty enough to run, say, Shor’s algorithm would need a lookup table too massive to search or even store properly.
For universal fault-tolerant quantum computing to become a reality, we need to decode error syndromes algorithmically. During algorithmic decoding, the syndrome is sent to a classical computer which solves (for example) a graph problem to determine the correction to make.
Algorithmic decoding is only half of the puzzle though – the other key ingredient is being able to decode syndromes and correct errors in real time. For universal, fully fault-tolerant computing, real-time decoding is necessary: one can’t just push all corrections to the end of the computation because the errors will propagate and overwhelm the computation. Errors must be corrected as the computation proceeds.
In real-time algorithmic decoding, the syndrome is sent to a classical computer while the qubits are held in stasis , then the computed correction is applied before the computation proceeds. Alternatively, one can compute the correction while the computation proceeds in parallel, then it is retrieved when needed. This flexibility in implementation allows for maximum freedom in algorithmic design.
Our real-time co-compute capability combined with our industry-leading coherence times (up to 10,000x longer than competitors) is what allows us to be the first to release this capacity to our customers. Our long coherence times also enable our users to benefit from more complex decoders that offer superior results.
Our QEC toolkit is fully flexible and will work with any QEC code - allowing our customers to build their own decoders and explore the results. It also enables users to better understand what fault-tolerant computing on actual hardware is like and improve on ideas developed via theory and simulation. This means building better decoders for the real world.
Our toolkit includes three use cases and includes the relevant source-code needed to test and compile the Wasm binaries. These use cases are:
- Repeat Until Success: Conditionally adding quantum operations to a circuit based on equality comparisons with an in-memory Wasm variable.
- Repetition Code: [[3,1,2]] code that encodes 3 physical qubits into 1 logical qubit, with code distance of 2.
- Surface Code: [[9,1,3]] code that encodes 9 physical qubits into 1 logical qubit, with a code distance of 3.
This is just the beginning of our promise to deliver universal, fault-tolerant quantum computing by the end of the decade. We are proud to be the only company offering advanced capabilities like this to our customers, and to be leading the way towards practical QEC.
For a novel technology to be successful, it must prove that it is both useful and works as described.
Checking that our computers “work as described” is called benchmarking and verification by the experts. We are proud to be leaders in this field, with the most benchmarked quantum processors in the world. We also work with National Laboratories in various countries to develop new benchmarking techniques and standards. Additionally, we have our own team of experts leading the field in benchmarking and verification.
Currently, a lot of verification (i.e. checking that you got the right answer) is done by classical computers – most quantum processors can still be simulated by a classical computer. As we move towards quantum processors that are hard (or impossible) to simulate, this introduces a problem: how can we keep checking that our technology is working correctly without simulating it?
We recently partnered with the UK’s Quantum Software Lab to develop a novel and scalable verification and benchmarking protocol that will help us as we make the transition to quantum processors that cannot be simulated.
This new protocol does not require classical simulation, or the transfer of a qubit between two parties. The team’s “on-chip” verification protocol eliminates the need for a physically separated verifier and makes no assumptions about the processor’s noise. To top it all off, this new protocol is qubit-efficient.
The team’s protocol is application-agnostic, benefiting all users. Further, the protocol is optimized to our QCCD hardware, meaning that we have a path towards verified quantum advantage – as we compute more things that cannot be classically simulated, we will be able to check that what we are doing is right.
Running the protocol on Quantinuum System Model H1, the team ended up performing the largest verified Measurement Based Quantum Computing (MBQC) circuit to date. This was enabled by our System Model H1’s low cross-talk gate zones, mid-circuit measurement and reset, and long coherence times. By performing the largest verified MBQC computation to date, and by verifying computations significantly larger than any others to be verified before, we reaffirm the Quantinuum Systems as best-in-class.
Particle accelerators like the LHC take serious computing power. Often on the bleeding-edge of computing technology, accelerator projects sometimes even drive innovations in computing. In fact, while there is some controversy over exactly where the world wide web was created, it is often attributed to Tim Berners-Lee at CERN, who developed it to meet the demand for automated information-sharing between scientists in universities and institutes around the world.
With annual data generated by accelerators in excess of exabytes (a billion gigabytes), tens of millions of lines of code written to support the experiments, and incredibly demanding hardware requirements, it’s no surprise that the High Energy Physics community is interested in quantum computing, which offers real solutions to some of their hardest problems. Furthermore, the HEP community is well-positioned to support the early stages of technological development: with budgets in the 10s of billions per year and tens of thousands of scientists and engineers working on accelerator and computational physics, this is a ripe industry for quantum computing to tap.
As the authors of this paper stated: “[Quantum Computing] encompasses several defining characteristics that are of particular interest to experimental HEP: the potential for quantum speed-up in processing time, sensitivity to sources of correlations in data, and increased expressivity of quantum systems... Experiments running on high-luminosity accelerators need faster algorithms; identification and reconstruction algorithms need to capture correlations in signals; simulation and inference tools need to express and calculate functions that are classically intractable”
The authors go on to state: “Within the existing data reconstruction and analysis paradigm, access to algorithms that exhibit quantum speed-ups would revolutionize the simulation of large-scale quantum systems and the processing of data from complex experimental set-ups. This would enable a new generation of precision measurements to probe deeper into the nature of the universe. Existing measurements may contain the signatures of underlying quantum correlations or other sources of new physics that are inaccessible to classical analysis techniques. Quantum algorithms that leverage these properties could potentially extract more information from a given dataset than classical algorithms.”
Our scientists have been working with a team at DESY, one of the world’s leading accelerator centers, to bring the power of quantum computing to particle physics. DESY, short for Deutsches Elektronen-Synchrotron, is a national research center for fundamental science located in Hamburg and Zeuthen, where the Center for Quantum Technologies and Applications (CQTA) is based. DESY operates, develops, and constructs particle accelerators used to investigate the structure, dynamics and function of matter, and conducts a broad spectrum of interdisciplinary scientific research. DESY employs about 3,000 staff members from more than 60 nations, and is part of the worldwide computer network to store and analyze the enormous flood of data that is produced by the LHC in Geneva.
In a recent paper, our scientists collaborated with scientists from DESY, the Leiden Institute of Advanced Computer Science (LIACS), and Northeastern University to explore using a generative quantum machine learning model, called a “quantum Boltzmann machine” to untangle data from CERN’s LHC.
The goal was to learn probability distributions relevant to high energy physics better than the corresponding classical models. The data specifically contains “particle jet events”, which describe how colliders collect data about the subatomic particles generated during the experiments.
In some cases the quantum Boltzmann machine was indeed better, compared to a classical Boltzmann machine. The team is analyzed when and why this happens, understanding better how to apply these new quantum tools in this research setting. The team also studied the effect of the data encoding into a quantum state, noting that it can have a decisive effect on the training performance. Especially enticing is that the quantum Boltzmann machine is efficiently trainable, which our scientists showed in a recent paper published in Nature Communications Physics.