8 papers
The Future of Computing for Materials Science Challenges
Phalgun Lolur, Richard P. Padbury, George H. Booth +10
Materials discovery increasingly relies on the coordinated use of theory, computation, experiment, data-driven methods, and emerging quantum technologies, yet the full potential of…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Polar Topologies in a Ferroelastic Metal Membrane
Rahil Haria, Noah Schnitzer, T. Ben Britton +10
Polar metals, materials in which electric polarisation and metallicity coexist, are exceptionally rare because itinerant electrons screen long-range dipoles and favour centrosymmet…
Looking down the rabbit hole: Towards quantum optimal estimation of surface roughness
Quentin Muller, Tommaso Tufarelli, Madalin Guta +3
Surface roughness is an important quantity to many engineering and precision manufacturing disciplines. In this paper we investigate the problem of estimating the root-mean-square…
Multiplet structure of chromium(III) dopants in wide band gap materials
Ilya Popov, Petros-Panagis Filippatos, Shayantan Chaudhuri +3
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled -shells of transit…
Revisiting intrinsic spin defects in hexagonal boron nitride with r2SCAN
Petros-Panagis Filippatos, Tom J. P. Irons, Katherine Inzani
Hexagonal boron nitride (hBN) is a wide band gap, van der Waals material that is highly promising for solid-state quantum technologies as a host of optically addressable, paramagne…