arXiv subjects

John Buckeridge

Publications and source records attributed to John Buckeridge.

9 recordsLinked to original sources

arXiv2026

Scientific applications of quantum computing: challenges and opportunities

The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational paradigm in which quantum states are encoded and manipulated directly rather than approximated on classical hardware. Here we discuss where this approach may provide a genuine scientific advantage in chemistry, materials science, and biochemistry. Promising directions include the high-accuracy treatment of correlated active spaces, improved excited-state simulations, and accelerated exploration of combinatorial structure spaces. The central challenge is therefore not qubit scaling alone, but demonstrably chemically meaningful gains in predictive reliability. We argue that near-term value is most likely to come from disciplined workflow integration rather than wholesale replacement of classical methods. Noisy physical devices, error-mitigated utility experiments, early fault-tolerant devices, and fully fault-tolerant quantum computers offer different scientific prospects, and claims of usefulness must be tied to the specific regime being discussed. Quantum computing will become scientifically valuable when it demonstrably reduces uncertainty in computed energies, rates, spectra, or materials stability after the full costs of state preparation, measurement, error handling, and coupling to classical simulation are included.

quant-ph↗

arXiv2026

Beyond Text and Tables: Vision-Language Model Integration in ComProScanner for Extracting Materials Data from Scientific Figures with High Accuracy

Automated extraction of materials composition-property data from scientific literature has advanced considerably with the development of large language model-based pipelines; however, existing frameworks remain limited to textual and tabular content, overlooking the substantial proportion of quantitative property data reported exclusively in scientific figures. Here, we extend ComProScanner, a fully end-to-end multi-agent framework for automated composition-property database construction, with a native vision-language model (VLM) based figure extraction capability. The extension introduces a FigureExtractor utility for caption-keyword-based figure filtering across all supported publishers, and a GraphExtractorTool agent that passes extracted figures to a configurable VLM to recover composition-property pairs from scientific charts and plots. Four VLMs are selected for evaluation on the basis of the LMArena Diagram leaderboard with an input cost criterion of less than \$1.50 per million tokens. Benchmarking on 50 piezoelectric ceramic articles from the established $d_{33}$ test corpus demonstrates that Gemini-3-Flash-Preview achieves the highest performance with a composition accuracy of 0.97 and a normalised F1 score of 0.97, whilst remaining the most cost-effective model among the four evaluated. We additionally introduce a range-based value error threshold parameter into the evaluation framework, providing a more physically meaningful assessment of numeric property values extracted from figures than exact value matching. These contributions establish VLM-integrated ComProScanner as the first materials-specific, fully automated, multimodal literature mining platform capable of extracting structured composition-property data from text, tables, and figures within a single unified pipeline.

cs.IR↗

arXiv2025

Thermodynamic sampling of materials using neutral-atom quantum computers

Neutral-atom quantum hardware has emerged as a promising platform for programmable many-body physics. In this work, we develop and validate a practical framework for extracting thermodynamic properties of materials using such hardware. As a test case, we consider nitrogen-doped graphene. Starting from Density Functional Theory (DFT) formation energies, we map the material energetics onto a Rydberg-atom Hamiltonian suitable for quantum annealing by fitting an on-site term and distance-dependent pair interactions. The Hamiltonian derived from DFT cannot be implemented directly on current QuEra devices, as the largest energy scale accessible on the hardware is two orders of magnitude smaller than the target two-body interaction in the material. To overcome this limitation, we introduce a rescaling strategy based on a single parameter, $\alpha_v$, which ensures that the distribution sampled by the hardware is well described by Boltzmann-like weights corresponding to those of the material at an effective temperature $T^{\prime} = \alpha_v T$, where $T$ is the device sampling temperature. This rescaling also establishes a direct correspondence between the global laser detuning $\Delta_g$ and the grand-canonical chemical potential $\Delta\mu$. We validate the method on a 28-site graphene nanoflake using exhaustive enumeration, and on a larger 78-site system where Monte Carlo sampling confirms preferential sampling of low-energy configurations.

quant-ph↗

arXiv2025

ComProScanner: A multi-agent based framework for composition-property structured data extraction from scientific literature

Since the advent of various pre-trained large language models, extracting structured knowledge from scientific text has experienced a revolutionary change compared with traditional machine learning or natural language processing techniques. Despite these advances, accessible automated tools that allow users to construct, validate, and visualise datasets from scientific literature extraction remain scarce. We therefore developed ComProScanner, an autonomous multi-agent platform that facilitates the extraction, validation, classification, and visualisation of machine-readable chemical compositions and properties, integrated with synthesis data from journal articles for comprehensive database creation. We evaluated our framework using 100 journal articles against 10 different LLMs, including both open-source and proprietary models, to extract highly complex compositions associated with ceramic piezoelectric materials and corresponding piezoelectric strain coefficients (d33), motivated by the lack of a large dataset for such materials. DeepSeek-V3-0324 outperformed all models with a significant overall accuracy of 0.82. This framework provides a simple, user-friendly, readily-usable package for extracting highly complex experimental data buried in the literature to build machine learning or deep learning datasets.

physics.comp-ph↗

arXiv2019

The electronic band structure and optical properties of boron arsenide

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We also calculate its electronic and optical properties using standard and hybrid density functional theory. We demonstrate that the inclusion of self-consistency and vertex corrections provides substantial improvement in the calculated band features, in particular when comparing our results to previous calculations using the single-shot $GW$ approach and various DFT methods, from which a considerable scatter in the calculated indirect and direct band gaps has been observed. We find that BAs has an indirect gap of 1.674 eV and a direct gap of 3.990 eV, consistent with experiment and other comparable computational studies. Hybrid DFT reproduces the indirect gap well, but provides less accurate values for other band features, including spin-orbit splittings. Our computed Born effective charges and dielectric constants confirm the unusually covalent bonding characteristics of this III-V system.

cond-mat.mtrl-sci↗

arXiv2019

Donor and Acceptor Characteristics of Native Point Defects in GaN

The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant charged defects is determining a consistent position of the corresponding defect levels, which is difficult to derive using standard supercell calculations. In a complementary approach, we take advantage of the embedded cluster methodology that provides direct access to a common zero of the electrostatic potential for all point defects in all charge states. Charged defects polarise a host dielectric material with long-range forces that strongly affect the outcome of defect simulations; to account for the polarisation we couple embedding with the hybrid quantum mechanical/molecular mechanical (QM/MM) approach and investigate the structure, formation and ionisation energies, and equilibrium concentrations of native point defects in wurtzite GaN at a chemically accurate hybrid-density-functional-theory level. N vacancies are the most thermodynamically favourable native defects in GaN, which contribute to the n-type character of as-grown GaN but are not the main source, a result that is consistent with experiment. Our calculations show no native point defects can form thermodynamically stable acceptor states. GaN can be easily doped n-type, but, in equilibrium conditions at moderate temperatures acceptor dopants will be compensated by N vacancies and no significant hole concentrations will be observed, indicating non-equilibrium processes must dominate in p-type GaN. We identify spectroscopic signatures of native defects in the infrared, visible and ultraviolet luminescence ranges and complementary spectroscopies. Crucially, we calculate the effective-mass-like-state levels associated with electrons and holes bound in diffuse orbitals...

cond-mat.mtrl-sci↗

arXiv2018

Assignment of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN

Oxygen is the most common unintentional impurity found in GaN. We study the interaction between substitutional oxygen (ON) and the gallium vacancy (VGa) to form a point defect complex in GaN. The formation energy of the gallium vacancy is largely reduced in n-type GaN by complexing with oxygen, while thermodynamic and optical transition levels remain within the band gap. We study the spectroscopy of this complex using a hybrid quantum-mechanical molecular-mechanical (QM/MM) embedded-crystal approach. We reveal how a single defect center can be responsible for multiband luminescence, including the ubiquitous yellow luminescence signature observed in n-type GaN, owing to the coexistence of diffuse (extended) and compact (localized) holes.

cond-mat.mtrl-sci↗

arXiv2017

Electron counting in solids: oxidation states, partial charges and ionicity

In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the charge assigned can never be definitive and depends on the type of property studied and the type of analysis performed. Careful analysis can be used to avoid unphysical conclusions such as a recent report on the Ti(III) nature of Ti in stoichiometric TiO$_2$.

cond-mat.mtrl-sci↗

arXiv2016

Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions

The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry minima separated by very small energetic barriers. Compared to the low-temperature Pnma phase, the Cmcm phase displays a phonon softening and enhanced three-phonon scattering, leading to an anharmonic damping of the low-frequency modes and hence the thermal transport. We develop a renormalisation scheme to quantify the effect of the soft modes on the calculated properties, and confirm that the anharmonicity is an inherent feature of the Cmcm phase. These results suggest a design concept for thermal insulators and thermoelectric materials, based on displacive instabilities, and highlight the power of lattice-dynamics calculations for materials characterization.

cond-mat.mtrl-sci↗