537 citations · 2.1k across the 37 of their papers we have counts for
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cond-mat.mtrl-sci2017★ 13 cited
Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory
Teruo Hirakawa, Teppei Suzuki, David R. Bowler +1
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian…
cond-mat.mtrl-sci2017
Efficient calculation of electronic structure using O(N) density functional theory
Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai +2
We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an effi…