537 citations · 2.1k across the 37 of their papers we have counts for
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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…
Machine learning forces trained by Gaussian process in liquid states: Transferability to temperature and pressure
Ryo Tamura, Jianbo Lin, Tsuyoshi Miyazaki
We study a generalization performance of the machine learning (ML) model to predict the atomic forces within the density functional theory (DFT). The targets are the Si and Ge sing…