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Implementation of linear-scaling plane wave density functional theory on parallel computers

Implementation of linear-scaling plane wave density functional theory on parallel computers
Implementation of linear-scaling plane wave density functional theory on parallel computers
We describe the algorithms we have developed for linear-scaling plane wave density functional calculations on parallel computers as implemented in the onetep program. We outline how onetep achieves plane wave accuracy with a computational cost which increases only linearly with the number of atoms by optimising directly the single-particle density matrix expressed in a psinc basis set. We describe in detail the novel algorithms we have developed for computing with the psinc basis set the quantities needed in the evaluation and optimisation of the total energy within our approach. For our parallel computations we use the general Message Passing Interface (MPI) library of subroutines to exchange data between processors. Accordingly, we have developed efficient schemes for distributing data and computational load to processors in a balanced manner. We describe these schemes in detail and in relation to our algorithms for computations with a psinc basis. Results of tests on different materials show that onetep is an efficient parallel code that should be able to take advantage of a wide range of parallel computer architectures.
localized functions, iterative, electronic-structure calculations, minimization, molecular-dynamics, matrix, basis-sets, pseudopotential calculations, total-energy calculations, principles, wannier functions
0370-1972
973-988
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a

Skylaris, C.K., Haynes, P.D., Mostofi, A.A. and Payne, M.C. (2006) Implementation of linear-scaling plane wave density functional theory on parallel computers. Physica Status Solidi (b), 243 (5), 973-988. (doi:10.1002/pssb.200541328).

Record type: Article

Abstract

We describe the algorithms we have developed for linear-scaling plane wave density functional calculations on parallel computers as implemented in the onetep program. We outline how onetep achieves plane wave accuracy with a computational cost which increases only linearly with the number of atoms by optimising directly the single-particle density matrix expressed in a psinc basis set. We describe in detail the novel algorithms we have developed for computing with the psinc basis set the quantities needed in the evaluation and optimisation of the total energy within our approach. For our parallel computations we use the general Message Passing Interface (MPI) library of subroutines to exchange data between processors. Accordingly, we have developed efficient schemes for distributing data and computational load to processors in a balanced manner. We describe these schemes in detail and in relation to our algorithms for computations with a psinc basis. Results of tests on different materials show that onetep is an efficient parallel code that should be able to take advantage of a wide range of parallel computer architectures.

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More information

Submitted date: 30 September 2005
Published date: 2006
Keywords: localized functions, iterative, electronic-structure calculations, minimization, molecular-dynamics, matrix, basis-sets, pseudopotential calculations, total-energy calculations, principles, wannier functions

Identifiers

Local EPrints ID: 54223
URI: http://eprints.soton.ac.uk/id/eprint/54223
ISSN: 0370-1972
PURE UUID: e146f478-cf9a-40c6-9b03-a714baab4d05
ORCID for C.K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 31 Jul 2008
Last modified: 17 Dec 2019 01:45

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