arXiv subjects

Trevor David Rhone

Publications and source records attributed to Trevor David Rhone.

5 recordsLinked to original sources

arXiv2026

Ground-state estimation of the Heisenberg model on frustrated lattices with Sample-based Krylov Quantum Diagonalization

Quantum spin simulations of frustrated lattices remain challenging for both classical and quantum algorithms, particularly in parameter regimes relevant to quantum spin liquid (QSL) phases. In this work, we apply Sample-based Krylov Quantum Diagonalization (SKQD) to estimate the ground state of the antiferromagnetic XXZ Heisenberg model on the $J_1$--$J_2$ square lattice, the Kagome lattice, and a 1D chain, studying system sizes from 12 to 72 spins. In our application of SKQD, we identify a ZZ deformation of $Δ=2$ as a sufficiently sparse Hamiltonian and introduce two modifications to the SKQD framework tailored to spin models: a canonical bitstring compression scheme that preserves the effectiveness of configuration recovery under spin-flip degeneracy, and the use of multiple Krylov subspaces to improve ground state coverage without any increase in quantum resources. For the 1D chain and Kagome lattice, SKQD achieves sub-percent ground-state energy errors at system sizes up to 24 spins, including a relative error of $0.002\%$ on the 12-site Kagome lattice, surpassing the best prior VQE result of $0.01\%$ on the same system while requiring no variational optimization. SKQD further extends to system sizes well beyond the reach of prior quantum algorithm studies, reaching 72 spins across all three geometries. Beyond 24 spins, accuracy degrades to relative errors of $19\%$--$36\%$ at 72 sites, but the gradual scaling of error with system size suggests these limits are set by available shot budgets and circuit depth rather than fundamental algorithmic constraints. Although classical tensor network methods remain state-of-the-art for these models, this work establishes a new benchmark for quantum simulation of the frustrated Heisenberg model and demonstrates SKQD as a scalable, hardware-compatible approach for studying strongly correlated spin systems.

quant-ph↗

arXiv2024

Near-Term Quantum Spin Simulation of the Spin-$\frac{1}{2}$ Square $J_{1}-J_{2}$ Heisenberg Model

Simulating complex spin systems, known for high frustration and entanglement, presents significant challenges due to their intricate energy landscapes. This study focuses on the $J_{1}-J_{2}$ Heisenberg model, renowned for its rich phase behavior on the square lattice, to investigate strongly correlated spin systems. We conducted the first experimental quantum computing study of this model using the 127-qubit IBM Rensselear Eagle processor and the Variational Quantum Eigensolver (VQE) algorithm. By employing classical warm-starting ($+40\%$ ground state energy approximation) and a newly developed ansatz ($+9.31\%$ improvement compared to prior best), we improved ground state approximation accuracy on the 16-site variant, achieving usable results with approximately $10^{3}$ iterations, significantly fewer than the $10^{4}-10^{5}$ steps proposed by previous theoretical studies. We utilized existing error mitigation strategies and introduced a novel Classically-Reinforced VQE error mitigation scheme, achieving $93\%$ ground state accuracy, compared to $83.7\%$ with the Quantum Moments algorithm and $60\%$ with standard error mitigation. These strategies reduced the average error of observable prediction from $\approx 20\%$ to $5\%$, enhancing phase prediction from qualitative to quantitative alignment. Additionally, we explored an experimental implementation of the Quantum Lanczos (QLanczos) algorithm using Variational-Fast Forwarding (VFF) on a 4-qubit site, achieving $\approx 97\%$ ground state approximation. Theoretical simulations indicated that Krylov-based methods outperform VQE, with the Lanczos basis converging faster than the real-time basis. Our study demonstrates that near-term quantum devices can predict phase-relevant observables for the $J_1-J_2$ Heisenberg model, transitioning focus from theoretical to experimental, and suggesting general improvements to VQE-based methods.

quant-ph↗

arXiv2024

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

cond-mat.mtrl-sci↗

arXiv2019

Predicting outcomes of catalytic reactions using machine learning

Predicting the outcome of a chemical reaction using efficient computational models can be used to develop high-throughput screening techniques. This can significantly reduce the number of experiments needed to be performed in a huge search space, which saves time, effort and expense. Recently, machine learning methods have been bolstering conventional structure-activity relationships used to advance understanding of chemical reactions. We have developed a model to predict the products of catalytic reactions on the surface of oxygen-covered and bare gold using machine learning. Using experimental data, we developed a machine learning model that maps reactants to products, using a chemical space representation. This involves predicting a chemical space value for the products, and then matching this value to a molecular structure chosen from a database. The database was developed by applying a set of possible reaction outcomes using known reaction mechanisms. Our machine learning approach complements chemical intuition in predicting the outcome of several types of chemical reactions. In some cases, machine learning makes correct predictions where chemical intuition fails. We achieve up to 93% prediction accuracy for a small data set of less than two hundred reactions.

physics.chem-ph↗

arXiv2018

Data-driven studies of magnetic two-dimensional materials

We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A$_2$B$_2$X$_6$, based on the known material Cr$_2$Ge$_2$Te$_6$, using density functional theory (DFT) calculations and machine learning methods to determine their magnetic properties, such as magnetic order and magnetic moment. We also examine formation energies and use them as a proxy for chemical stability. We show that machine learning tools, combined with DFT calculations, can provide a computationally efficient means to predict properties of such two-dimensional (2D) magnetic materials. Our data analytics approach provides insights into the microscopic origins of magnetic ordering in these systems. For instance, we find that the X site strongly affects the magnetic coupling between neighboring A sites, which drives the magnetic ordering. Our approach opens new ways for rapid discovery of chemically stable vdW materials that exhibit magnetic behavior.

cond-mat.mtrl-sci↗