Nakata, A;
Baker, JS;
Mujahed, SY;
Poulton, JTL;
Arapan, S;
Lin, J;
Raza, Z;
... Bowler, DR; + view all
(2020)
Large scale and linear scaling DFT with the CONQUEST code.
The Journal of Chemical Physics
, 152
(16)
, Article 164112. 10.1063/5.0005074.
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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.
| Type: | Article |
|---|---|
| Title: | Large scale and linear scaling DFT with the CONQUEST code |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0005074 |
| Publisher version: | https://doi.org/10.1063/5.0005074 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10096946 |
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