124 citations · 278 across the 8 of their papers we have counts for
8 papers
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…
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…
High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: The case of graphene-metal interfaces
Carlos Romero-Muñiz, Ayako Nakata, Pablo Pou +3
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its a…
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…
Optimized multi-site local orbitals in the large-scale DFT program CONQUEST
Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-a…
Efficient Calculations with Multisite Local Orbitals in the large-scale DFT Code CONQUEST
Ayako Nataka, David R. Bowler, Tsuyoshi Miyazaki
Multisite local orbitals, which are formed from linear combinations of pseudo-atomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale den…