4.6k citations · 6.8k across the 62 of their papers we have counts for
61 papers
Antiferroquadrupolar Order in Altermagnetic CoF
Daniel Halliday, Laura Pöysti, Chung Xu +5
Altermagnets host non-relativistic spin-split electronic states whose microscopic origin is theoretically linked to a hidden charge order, yet experimental studies of this charge o…
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…
Ab initio study of subsurface diffusion of Cu on the H-passivated Si(001) surface
A. Rodriguez-Prieto, D. R. Bowler
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu…
Emergence of metallic surface states and negative differential conductance in thin -FeSi films on Si(001)
Keisuke Sagisaka, Tomoko Kusawake, David Bowler +1
The electronic properties of the surface of -FeSi have been debated for a long while. We studied the surface states of -FeSi films grown on Si(001) substrates using s…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
The CONQUEST code: large scale and linear scaling DFT
D. R. Bowler, T. Miyazaki, A. Nakata +1
CONQUEST is a DFT code which was designed from the beginning to enable extremely large-scale calculations on massively parallel platforms, implementing both exact and linear scalin…