537 citations · 2.1k across the 37 of their papers we have counts for
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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…
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…
Large-scale DFT methods for calculations of materials with complex structures
Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This artic…
Unsupervised learning-based structural analysis: Search for a characteristic low-dimensional space by local structures in atomistic simulations
Ryo Tamura, Momo Matsuda, Jianbo Lin +3
Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Compl…
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…