J. Baker

activity

20192023

most citedLarge scale and linear scaling DFT with the CONQUEST code

124 citations · 203 across the 12 of their papers we have counts for

collaborators

Showing 2019Show all

2 papers · 1 filter

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★ 25 cited

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…

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