537 citations · 2.1k across the 37 of their papers we have counts for
37 papers
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…
Quasi-free Neutron Knockout Reaction Reveals a Small -orbital Component in the Borromean Nucleus B
Z. H. Yang, Y. Kubota, A. Corsi +73
A kinematically complete quasi-free experiment in inverse kinematics was performed to study the structure of the Borromean nucleus B, which had long been considered…