73 citations · 140 across the 4 of their papers we have counts for
4 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…
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.…
Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
Daniel Berger, Andrew J. Logsdail, Harald Oberhofer +6
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this inte…
Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz
Matthew R. Farrow, Matthew I. J. Probert
Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Bees…