Moran, Niall and Kells, Graham and Vala, Jiri
(2011)
Diagonalisation of quantum observables on regular lattices and general graphs.
Computer Physics Communications, 182 (4).
pp. 1083-1092.
ISSN 0010-4655
Abstract
In the study of quantum mechanical systems, exact diagonalisation (ED) methods play an extremely
important role. We have developed an ED code named DoQO (Diagonalisation of Quantum Observables).
This code is capable of constructing and diagonalising the observables for spin 12
and spinless fermionic
particles with many body interactions on arbitrary graphs using massively parallel distributed memory
machines. At the same time, the code can exploit physical symmetries to reduce the size of the relevant
basis set and provide useful physical information about each eigenstate. DoQO has been employed
successfully to directly diagonalise systems with basis sets containing a billion elements. By exploiting
symmetries it has been possible to perform calculations on systems with 36 spin 12
particles. Here we
present essential background details, the structure and usage of DoQO, and a study of the performance
characteristics of DoQO on different machines.
| Item Type: |
Article
|
| Additional Information: |
The definitive version of this article is available at doi:10.1016/j.cpc.2010.12.051 . © 2011 Elsevier B.V. All rights reserved. |
| Keywords: |
Exact diagonalisation; Quantum observable; Distributed memory; Lanczos; Lattice symmetries; |
| Academic Unit: |
Faculty of Science and Engineering > Mathematical Physics |
| Item ID: |
5548 |
| Identification Number: |
https://doi.org/10.1016/j.cpc.2010.12.051 |
| Depositing User: |
Dr. Jiri Vala
|
| Date Deposited: |
19 Nov 2014 16:06 |
| Journal or Publication Title: |
Computer Physics Communications |
| Publisher: |
Elsevier |
| Refereed: |
Yes |
| URI: |
|
| Use Licence: |
This item is available under a Creative Commons Attribution Non Commercial Share Alike Licence (CC BY-NC-SA). Details of this licence are available
here |
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