2 papers
physics.comp-ph2020
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…
cond-mat.mes-hall2018
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…