2010
DOI: 10.1088/0953-8984/22/7/074207
|View full text |Cite
|
Sign up to set email alerts
|

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

Abstract: An overview of the CONQUEST linear scaling density functional theory (DFT) code is given, focusing particularly on the scaling behaviour on modern high-performance computing platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed number of atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.

Help me understand this report
View preprint versions

Search citation statements

Order By: Relevance

Paper Sections

Select...
4
1

Citation Types

4
178
0

Year Published

2011
2011
2022
2022

Publication Types

Select...
9
1

Relationship

0
10

Authors

Journals

citations
Cited by 141 publications
(182 citation statements)
references
References 52 publications
4
178
0
Order By: Relevance
“…ONETEP 23 and Conquest 24 , with the addition of a few novel features. These include the application of a confining potential to the KS Hamiltonian, which ensures the support functions remain localized.…”
Section: A Linear Scaling Dft With Waveletsmentioning
confidence: 99%
“…ONETEP 23 and Conquest 24 , with the addition of a few novel features. These include the application of a confining potential to the KS Hamiltonian, which ensures the support functions remain localized.…”
Section: A Linear Scaling Dft With Waveletsmentioning
confidence: 99%
“…[16] CONQUEST has demonstrated scaling to over 2,000,000 atoms on 4,096 cores. [17] The recently developed discontinuous Galerkin density functional theory (DGDFT) [21] aims at reducing the number of basis functions per atom while maintaining accuracy comparable to that of the planewave basis set. This is achieved by using a set of adaptive local basis (ALB) functions, which are generated on-the-fly during the self-consistent field (SCF) iteration.…”
Section: Introductionmentioning
confidence: 99%
“…This bottleneck was removed with the development of linear scaling electronic structure theory, 5,6 which allows calculations of systems with millions of atoms. 7,8 Unfortunately, the immense promise of linear scaling electronic structure theory has never been fully realized because of some significant shortcomings, in particular, (a) the accuracy is reduced to a level that is often difficult, if not impossible, to control; (b) the computational pre-factor is high and the linear scaling benefit occurs only for very large systems that in practice often are beyond acceptable time limits or available computer resources; and (c) the parallel performance is generally challenged by a significant overhead and the wallclock time remains high even with massive parallelism. In quantum-based molecular dynamics simulations, 9 all these problems coalesce and we are constrained either to small system sizes or short simulation times.…”
Section: Introductionmentioning
confidence: 99%