The University of Southampton
University of Southampton Institutional Repository

Density kernel optimization in the ONETEP code

Density kernel optimization in the ONETEP code
Density kernel optimization in the ONETEP code
ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method is based on the density-matrix formulation of DFT and involves the iterative minimization of the total energy with respect to a set of local orbitals and a density kernel. An overview is given of the kernel optimization methods proposed in the literature and implemented in ONETEP, focusing in particular on the constraints of compatibility, idempotency and normalization that must be applied. A method is proposed for locating the chemical potential which may be useful in applying the normalization constraint and analysing the electronic structure near the Fermi level.
0953-8984
294207
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Skylaris, C-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Skylaris, C-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a

Haynes, P.D., Skylaris, C-Kriton, Mostofi, A.A. and Payne, M.C. (2008) Density kernel optimization in the ONETEP code. Journal of Physics: Condensed Matter, 20 (29), 294207. (doi:10.1088/0953-8984/20/29/294207).

Record type: Article

Abstract

ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method is based on the density-matrix formulation of DFT and involves the iterative minimization of the total energy with respect to a set of local orbitals and a density kernel. An overview is given of the kernel optimization methods proposed in the literature and implemented in ONETEP, focusing in particular on the constraints of compatibility, idempotency and normalization that must be applied. A method is proposed for locating the chemical potential which may be useful in applying the normalization constraint and analysing the electronic structure near the Fermi level.

Full text not available from this repository.

More information

Published date: 24 June 2008

Identifiers

Local EPrints ID: 149279
URI: http://eprints.soton.ac.uk/id/eprint/149279
ISSN: 0953-8984
PURE UUID: f2ada763-dbb0-4823-8a96-415b9d69270e
ORCID for C-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 12 Jul 2010 10:54
Last modified: 10 Dec 2019 01:43

Export record

Altmetrics

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×