124 citations · 157 across the 4 of their papers we have counts for
3 papers · 1 filter
Stress calculation in linear scaling DFT: convergence and dynamics
Shereif Y. Mujahed, Tsuyoshi Miyazaki, David R. Bowler
We present the approach needed to calculate stress within density functional theory (DFT) using a localised orbital basis, both for exact diagonalisation and linear scaling approac…
Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
David R. Bowler, Jack S. Baker, Jack T. L. Poulton +5
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of…
Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell Nanowires
Conn O'Rourke, Shereif Y. Mujahed, Chathurangi Kumarasinghe +2
Core-shell nanowires made of Si and Ge can be grown experimentally with excellent control for different sizes of both core and shell. We have studied the structural properties of S…