J. Baker

most citedFirst principles soft mode lattice dynamics of PbZr

_{0.5}

_{0.5}

_{3}

and shortcomings of the virtual crystal approximation

10 citations · 10 across the 1 of their papers we have counts for

collaborators

3 papers

physics.comp-ph2020

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…

cond-mat.mtrl-sci2019★ 10 cited

First principles soft mode lattice dynamics of PbZr $_{0.5}$ Ti $_{0.5}$ O $_{3}$ and shortcomings of the virtual crystal approximation

Jack S. Baker, David Bowler

A comparative study between PbTiO $_{3}$ , PbZrO $_{3}$ , and the solid solution PbZr $_{0.5}$ Ti $_{0.5}$ O $_{3}$ is performed on the soft mode lattice dynamics within the first Brillouin Zone.…

cond-mat.mtrl-sci2019

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…

Large scale and linear scaling DFT with the CONQUEST code

First principles soft mode lattice dynamics of PbZr0.5​Ti0.5​O3​ and shortcomings of the virtual crystal approximation

Highly accurate local basis sets for large-scale DFT calculations in CONQUEST

First principles soft mode lattice dynamics of PbZr $_{0.5}$ Ti $_{0.5}$ O $_{3}$ and shortcomings of the virtual crystal approximation