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The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO perovskites
Jack S. Baker, Tsuyoshi Miyazki, David R. Bowler
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation pers…
Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata, Jack Baker, Shereif Mujahed +8
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with e…
Linear Scaling Density Matrix Real Time TDDFT: Propagator Unitarity \& Matrix Truncation
Conn O'Rourke, David R. Bowler
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possib…