87 citations · 228 across the 8 of their papers we have counts for
8 papers
Scientific applications of quantum computing: challenges and opportunities
Bruno Camino, C. Richard A. Catlow, John Buckeridge +13
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 corre…
Materials Informatics Across the Length Scales
Jamal Abdul Nasir, Hamide Kavak, Oguzhan Der +8
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural ch…
Thermodynamic sampling of materials using neutral-atom quantum computers
Bruno Camino, Mao Lin, John Buckeridge +1
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 the…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Modelling Silica using MACE-MP-0 Machine Learnt Interatomic Potentials
Jamal Abdul Nasir, Jingcheng Guan, Woongkyu Jee +4
Silica polymorphs and zeolites are fundamental to a wide range of industrial applications owing to their diverse structural characteristics, thermodynamic and mechanical stability…
Donor and Acceptor Characteristics of Native Point Defects in GaN
Zijuan Xie, Yu Sui, John Buckeridge +8
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood.…
Antiferromagnetism at T > 500 K in the Layered Hexagonal Ruthenate SrRu2O6
C. I. Hiley, D. O. Scanlon, A. A. Sokol +9
We report an experimental and computational study of magnetic and electronic properties of the layered Ru(V) oxide SrRu2O6 (hexagonal, P-3 1m), which shows antiferromagnetic order…
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
J. Buckeridge, C. R. A. Catlow, D. O. Scanlon +6
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes i…