Applications of Computational Modeling in Quantum Technology

The Schrödinger Equation Gets Practical: Quantum Algorithm Speeds Up Real-World Simulations Quantum computing has taken a major leap forward with a new algorithm designed to simulate coupled harmonic oscillators, systems that model everything from molecular vibrations to bridges and neural networks. By reformulating the dynamics of these oscillators into the Schrödinger equation and applying Hamiltonian simulation methods, researchers have shown that complex physical systems can be simulated exponentially faster on a quantum computer than with traditional algorithms. This breakthrough demonstrates not only a practical use of the Schrödinger equation but also the deep connection between quantum dynamics and classical mechanics. The study introduces two powerful quantum algorithms that reduce the required resources to only about log(N) qubits for N oscillators, compared to the massive computational demands of classical methods. This exponential speedup could transform fields such as engineering, chemistry, neuroscience, and material science, where coupled oscillators serve as the backbone of real-world modeling. By bridging theory and application, this research underscores how quantum computing is redefining problem-solving in physics and beyond. With proven exponential advantages and the ability to simulate systems once thought computationally impossible, this quantum algorithm marks a milestone in quantum simulation, Hamiltonian dynamics, and real-world physics applications. The findings point toward a future where quantum computers can accelerate scientific discovery, optimize engineering designs, and even open new frontiers in AI and computational neuroscience. #QuantumComputing #SchrodingerEquation #HamiltonianSimulation #QuantumAlgorithm #CoupledOscillators #QuantumPhysics #ComputationalScience #Neuroscience #Chemistry #Engineering

Quantum-centric supercomputing is a new architecture where both a classical and quantum computer are used together to investigate a computation problem. Sample-based Quantum Diagonalization (SQD) has emerged as one of the leading algorithm for this architecture and it allows the simulation of the electronic structure. It has been used to look at electronic structure of iron sulfides (https://lnkd.in/eK8jW-Wp) and water and methane dimers (https://lnkd.in/epgUJeD8) and in this work (https://lnkd.in/eqh8J96M) our team working with Lockheed Martin have explored how SQD can be used to study molecular dissociation for both open-shell ground states and closed-shell excited states across different symmetry sectors. The study uses a CH2 molecular system, which is relevant for both interstellar and combustion chemistry. The circuits used are LUCJ ansatz and are executed on quantum hardware at a scale of 52 qubits and 3000 two-qubit gates. The results for the CH2 singlet state showed close alignment with Selected Configuration Interaction (SCI) calculations, with deviations of only a few mEh, while triplet state results also maintained reasonable accuracy within a few mEh at equilibrium. This work also marks the first SQD analysis of quantum phase transitions resulting from level crossings, expanding SQD’s applicability to new quantum phenomena. While there is still a lot of fundamental research to be done, given these results we can see a future in modeling larger radicals, transient species, and complex combustion reactions which will have Implications to the aerospace industry and beyond. If you want to get started with SQD check out https://lnkd.in/e6TuS5AZ.

Lockheed and IBM Use Quantum Computing to Solve Chemistry Puzzle Once Thought Impossible Introduction: Cracking a Chemical Code with Quantum Power In a breakthrough for quantum chemistry, Lockheed Martin and IBM have successfully used quantum computing to model the complex electronic structure of an “open-shell” molecule—a challenge that has defied classical computing for years. This marks the first application of the sample-based quantum diagonalization (SQD) method to such systems and signals a significant advance in the practical application of quantum computing for scientific research. Key Highlights from the Collaboration • The Molecule: Methylene (CH₂): • Methylene is an open-shell molecule, meaning it has unpaired electrons that lead to complex quantum behavior. • These molecules are notoriously difficult to simulate accurately because electron correlations create exponentially growing complexity for classical algorithms. • The Innovation: Sample-Based Quantum Diagonalization (SQD): • The team used IBM’s quantum processor to implement SQD for the first time in an open-shell system. • SQD is a hybrid algorithm that leverages quantum sampling to solve eigenvalue problems in quantum chemistry, reducing computational burdens. • Why Classical Methods Fall Short: • Traditional high-performance computing (HPC) platforms struggle with electron correlation in multi-electron systems. • Approximation techniques become prohibitively expensive as system size increases, especially for reactive or radical species like methylene. • Quantum Advantage in Practice: • Quantum processors can represent electron configurations using entangled qubits, offering more scalable solutions. • By simulating the electronic structure directly, quantum methods could help scientists design new materials, catalysts, and pharmaceuticals faster and more efficiently. Why It Matters: Pushing Past the Limits of Classical Chemistry • Industrial and Scientific Impact: • Simulating open-shell systems is vital for battery design, combustion processes, and metalloprotein modeling. • The success of SQD opens the door to accurate modeling of previously inaccessible molecules, potentially accelerating innovations in energy, health, and aerospace. • Defense and Aerospace Relevance: • Lockheed Martin’s involvement reflects strategic interest in applying quantum computing to defense-grade materials and mission-critical chemistry. • Quantum Chemistry as a Flagship Use Case: • This achievement underscores how quantum computing is beginning to deliver real results in scientific domains where classical methods hit their ceiling. • As quantum hardware improves, the number of solvable molecular systems will expand exponentially. Quantum computing just helped humanity take a critical step into the chemical unknown, proving its value not just in theory—but in practice. Keith King https://lnkd.in/gHPvUttw

🔗✨ Exploring the Future of Quantum Computing with Physics-Informed Neural Networks (PINNs) ✨🔗 Excited to highlight the pioneering work by Stefano Markidis that dives deep into the potential of Quantum Physics-Informed Neural Networks (Quantum PINNs) for solving differential equations on hybrid CPU-QPU systems! 📘 What’s this about? Physics-Informed Neural Networks (PINNs) have proven their versatility in addressing scientific computing challenges. This study extends PINNs into the quantum realm using Continuous Variable (CV) Quantum Computing, offering a new approach to solving Partial Differential Equations (PDEs) with quantum hardware. Key Highlights: ✅ Quantum Meets Physics: The framework combines CV quantum neural networks with classical methods to tackle PDEs like the 1D Poisson equation. ✅ Optimizer Insights: Traditional optimizers like SGD outperformed adaptive methods in this quantum landscape, highlighting the unique challenges of quantum optimization. ✅ Scalability: Explores batch processing and neural network depth for more effective performance on quantum systems. ✅ Programming Ease: Tools like Strawberry Fields and TensorFlow simplify the integration of quantum and classical computations. 💡 Why it matters: This research doesn't just apply PINNs to quantum computing—it highlights the differences between classical and quantum approaches, paving the way for advancements in quantum PINN solvers and their real-world applications in computational physics, electromagnetics, and more. 📖 Dive deeper: Access the full study here: https://lnkd.in/dZm3F3CR Source code available: https://lnkd.in/dAsXxnbN What are your thoughts on combining quantum computing with AI for scientific breakthroughs? Let’s discuss! 🚀 #QuantumComputing #PhysicsInformedNeuralNetworks #ScientificComputing #HybridAI #PDEsolvers #Innovation

𝗤𝘂𝗮𝗻𝘁𝘂𝗺 𝗣𝗿𝗼𝗯𝗮𝗯𝗶𝗹𝗶𝘁𝘆 × 𝗟𝗟𝗠 𝗜𝗻𝘁𝗲𝗹𝗹𝗶𝗴𝗲𝗻𝗰𝗲 𝖰𝗎𝖺𝗇𝗍𝗎𝗆 𝖺𝗆𝗉𝗅𝗂𝗍𝗎𝖽𝖾𝗌 𝗋𝖾𝖿𝗂𝗇𝖾 𝗅𝖺𝗇𝗀𝗎𝖺𝗀𝖾 𝗉𝗋𝖾𝖽𝗂𝖼𝗍𝗂𝗈𝗇 𝖯𝗁𝖺𝗌𝖾 𝖺𝗅𝗂𝗀𝗇𝗆𝖾𝗇𝗍 𝖾𝗇𝗋𝗂𝖼𝗁𝖾𝗌 𝖼𝗈𝗇𝗍𝖾𝗑𝗍𝗎𝖺𝗅 𝗇𝗎𝖺𝗇𝖼𝖾 Classical probability treats token likelihoods as isolated scalars, but quantum computation reimagines them as amplitude vectors whose phases encode latent context. By mapping transformer outputs onto Hilbert spaces, we unlock interference patterns that selectively amplify coherent meanings while cancelling noise, yielding sharper posteriors with fewer samples. Variational quantum circuits further permit gradient‑based training of unitary operators, allowing language models to entangle distant dependencies without the quadratic memory overhead of classical self‑attention. The result is not simply faster or smaller models, but a fundamentally richer probabilistic grammar where superposition captures ambiguity and measurement collapses it into actionable insight. As qubit counts rise and error rates fall, the convergence of quantum linear algebra and deep semantics promises a new era in which language understanding is limited less by data volume than by our willingness to rethink probability itself. #quantum #ai #llm

Interesting approach alert! QUBO-based SVM tested on QPU (Neutral Atoms). A recent study, "QUBO-based SVM for credit card fraud detection on a real QPU," explores the application of a novel quantum approach to a critical cybersecurity challenge: credit card fraud detection. Here are some of the key findings: * QUBO-based SVM model: The study successfully implemented a Support Vector Machine (SVM) model whose training is reformulated as a Quadratic Unconstrained Binary Optimization (QUBO) problem. This approach could leverage the capabilities of quantum processors. * Performance: The results demonstrate that a version of the QUBO SVM model, particularly when used in a stacked ensemble configuration, achieves high performance with low error rates. The stacked configuration uses the QUBO SVM as a meta-model, trained on the outputs of other models. * Noise robustness: Surprisingly, the study observed that a certain amount of noise can lead to enhanced results. This is a new phenomenon in quantum machine learning, but it has been seen in other contexts. The models were robust to noise both in simulations and on the real QPU. * Scalability: Experiments were extended up to 24 atoms on the real QPU, and the study showed that performance increases as the size of the training set increases. This suggests that even better results are possible with larger QPUs. Practical implications: This research highlights the potential of quantum machine learning for real-world applications, using a hybrid approach where the training is performed on a QPU and the testing on classical hardware. This approach makes the model applicable on current NISQ devices. The model is also advantageous because it uses the QPU only for training, reducing costs and allowing the trained model to be reused. * Ideal for cybersecurity and regulatory issues: The study also observed that the model preserves data privacy because only the atomic coordinates and laser parameters reach the QPU, and the model test is done locally. Here the article: https://lnkd.in/d5Vfhq2G #quantumcomputing #machinelearning #cybersecurity #frauddetection #neutralatoms #QPU #NISQ #quantumml #fintech #datascience

Over the years, quantum computing has been judged mostly by its limitations — especially the gap between what today’s hardware can achieve and what classical algorithms can simulate. But the truth is more subtle and more exciting: the classical tools we rely on to simulate accurately quantum systems, like chemical compounds and materials, also have deep, well-known limitations. At Algorithmiq, we have been exploring how to turn this tension into something useful: a way to design and control information flow in artificial quantum materials, and to map out where classical methods begin to break while quantum methods provide reliable information. Why does this matter beyond physics? Because these simulations lies at the heart of the key industries driving the next decade: - catalytic processes for decarbonisation, - solid-state battery interfaces, - complex energy materials, - high-coherence quantum devices, - and next-generation computational chemistry. The challenge is that classical simulation becomes unreliable in precisely the regimes where these systems become most interesting — where disorder, interference, and entanglement govern their behaviour. We show that by pushing both quantum processors and classical algorithms into these hard regimes, we are beginning to see how quantum hardware can reveal properties impossible to discover with classical methods. Our initial evidence of quantum advantage for a useful use case is not just a scientific milestone — it is the early evidence of a technology crossing into real-world relevance. And challenges matter. They inspire people, create accountability, and accelerate progress. This is why I believe the Quantum Advantage Tracker, launched yesterday together with IBM Quantum, represents a turning point. It introduces the transparency, verification, and community benchmarking that every emerging technology needs to mature — and that investors rightly expect before deploying large-scale capital. We have published a detailed technical blog post explaining why information-flow modeling in artificial materials may become one of quantum computing’s most powerful use cases. 🔗 Link in the comments #QuantumComputing #QuantumAdvantage #InvestingInScience #DeepTech #MaterialsInnovation #Benchmarking #QDC2025 #QuantumMaterials #OpenScience

Can we find hidden tunnels using quantum computers? For our quantum computing final project, my team and I decided to find out. Detecting subsurface structures, such as tunnels, aquifers, or voids, is impossible using classical methods, as classical gravimeters are plagued by vibrations, tilt, and drift. That's where Akshat, Aakrisht, Sahana, Landon, and I's Physics 19N final project, GraviQ: Simulating Subsurface Mapping with a Qubit-Based Gravimeter, comes in. By simulating an "hourglass" configuration of two atom clouds, we can measure the vertical gravity gradient (Gzzs) while canceling out the environmental noise. We built our procedure in three steps: 1) We generated 2D density grids representing rock, ore, tunnels, and caves to create synthetic environments. 2) We used Qiskit, a quantum simulator to model a Ramsey interferometer. We mapped subsurface density to qubit phase shifts, simulating the behavior of a real quantum sensor (including decoherence and sampling noise). 3) We fed the resulting Gzz maps into a U-Net machine learning segmentation model. The tentative results are notable. Despite the simulated noise, our model achieved ~95% accuracy in detecting tunnel presence and a Dice score of up to 0.85 for localization. We believe if we can replicate this in real life, the applications are far-reaching in fields ranging from civil engineering and infrastructure, to mineral extraction, to even space exploration. Here are links to our code and slides: GitHub: https://lnkd.in/eRUYWvj6 Slides: https://lnkd.in/eeBv-F5h Huge thanks to my teammates Akshat Kannan, Aakrisht Mehra, Sahana, and Landon Moceri, and Professor Hari Manoharan for the guidance and discussions along the way. Happy to chat with anyone interested in or working on quantum sensing or related research!

Tensor networks are a powerful computational tool with many applications, from studying quantum algorithms to designing QEC codes. We use them every day in many research areas across the quantum computing team at JPMorganChase; for example, we recently used large-scale MPS simulations to show that QAOA efficiently solves the famous Sherrington-Kirkpatrick spin glass (https://lnkd.in/enuC5U6R). I’m happy to share that a Technical Review summarizing the many applications of tensor networks to quantum computing co-led by Henry Minzhao Liu has appeared in Nature Reviews Physics: https://lnkd.in/eXb8UGw7 Other JPMorganChase contributors: Atithi Acharya, Zichang He, Abid Khan, Michael A Perlin, Matthew Steinberg, and Marco Pistoia (now at IonQ). Special thanks to Yuri Alexeev of NVIDIA for spearheading this excellent collaboration and to Aleksandr Berezutskii of Université de Sherbrooke for co-leading it alongside Henry!

We have started to use quantum computing to solve real engineering problems, especially for optimization, if you map the problem into a Quadratic unconstrained binary optimization (QUBO) formula (basically an Ising model). However, QUBO only includes 2nd-order interactions, limiting its ability to express complex optimization landscapes. Collaborating with Sanghyo Hwang, Prof. Eungkyu Lee from Kyung Hee University, and Dr. Seongmin Kim from Oak Ridge National Lab, we developed a 3rd-order model for higher-order binary optimization (HOBO) problems. https://rdcu.be/eKcgB