6 papers
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…
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,…
Comprehensive Structure Exploration and Thermodynamics of Graphitic Heteroatom Doped Graphene Superstructures
Benedict Saunders, Lukas Hörmann, Lukas Hörmann +1
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…
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…
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…
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…