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.
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
24 June 2008
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), .
(doi:10.1088/0953-8984/20/29/294207).
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.
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Published date: 24 June 2008
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Local EPrints ID: 149279
URI: http://eprints.soton.ac.uk/id/eprint/149279
ISSN: 0953-8984
PURE UUID: f2ada763-dbb0-4823-8a96-415b9d69270e
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Date deposited: 12 Jul 2010 10:54
Last modified: 14 Mar 2024 02:51
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Author:
P.D. Haynes
Author:
A.A. Mostofi
Author:
M.C. Payne
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