124 citations · 259 across the 9 of their papers we have counts for
4 papers · 1 filter
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…
Comment on "Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers"
David Bowler, Tsuyoshi Miyazaki, Lionel A. Truflandier +1
Comment in response to Phys. Rev. Lett. 112, 046401 (2014)
DFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
Lionel Truflandier, Michaël Paris, Florent Boucher
We present a density functional theory based method for calculating NMR shielding tensors for 3d transition metal nuclei using periodic boundary conditions. Calculations employ the…