Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata, Jack S. Baker, Shereif Y. Mujahed, Jack T. L. Poulton, S. Arapan, Jianbo Lin, Zamaan Raza, Sushma Yadav, Lionel A. Truflandier, Tsuyoshi Miyazaki, David R. Bowler
Abstract
We survey the underlying theory behind the large-scale and linear scaling density functional theory code, conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with diagonalization and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focusing in particular on the parallel scaling, and provide examples of recent developments and applications.