8 citations · 25 across the 8 of their papers we have counts for
9 papers
Long-Range Machine Learning Interatomic Potentials for Defect Energetics in SrTiO
Yee Chit Wong, Marcel F. Langer, Reinhard J. Maurer +1
Machine learning interatomic potentials (MLIPs) have advanced rapidly in recent years, yet the majority of models remain semilocal in nature and neglect long-range electrostatic in…
Comprehensive Structure Exploration and Thermodynamics of Graphitic Heteroatom Doped Graphene Superstructures
Benedict Saunders, Lukas Hörmann, Reinhard J. Maurer
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can…
Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing
Chen Qian, Valdas Vitartas, James Kermode +1
Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials,…
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…
Vibrational Energy Dissipation in Non-Contact Single-Molecule Junctions Governed by Local Geometry and Electronic Structure
Lukas Hörmann, Reinhard J. Maurer
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate…
One-step synthesis of graphene containing topological defects
Benedikt P. Klein, Matthew A. Stoodley, Joel Deyerling +20
Chemical vapour deposition enables large-domain growth of ideal graphene, yet many applications of graphene require the controlled inclusion of specific defects. We present a one-s…
Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
Shayantan Chaudhuri, Reinhard J. Maurer
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, cat…
Predicting long timescale kinetics under variable experimental conditions with Kinetica.jl
Joe Gilkes, Mark Storr, Reinhard J. Maurer +1
Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need t…
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
Pavel Stishenko, Adam McSloy, Berk Onat +4
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for great…