| Literature DB >> 32357801 |
Ayako Nakata1, Jack S Baker2, Shereif Y Mujahed2, Jack T L Poulton2, Sergiu Arapan1, Jianbo Lin1, Zamaan Raza1, Sushma Yadav1, Lionel Truflandier3, Tsuyoshi Miyazaki1, David R Bowler1.
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.Year: 2020 PMID: 32357801 DOI: 10.1063/5.0005074
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488