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Nonorthogonal generalized Wannier function pseudopotential plane-wave method

Nonorthogonal generalized Wannier function pseudopotential plane-wave method
Nonorthogonal generalized Wannier function pseudopotential plane-wave method
We present a reformulation of the plane-wave pseudopotential method for insulators. This new approach allows us to perform density-functional calculations by solving directly for “nonorthogonal generalized Wannier functions” rather than extended Bloch states. We outline the theory on which our method is based and present test calculations on a variety of systems. Comparison of our results with a standard plane-wave code shows that they are equivalent. Apart from the usual advantages of the plane-wave approach such as the applicability to any lattice symmetry and the high accuracy, our method also benefits from the localization properties of our functions in real space. The localization of all our functions greatly facilitates the future extension of our method to linear-scaling schemes or calculations of the electric polarization of crystalline insulators.
1550-235X
035119-[12pp]
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, Arash A.
bf6e47ff-2940-43db-bf38-199493bc1e61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
Diéguez, Oswaldo
e45e10cd-778e-4c24-a1ca-c698a90b4d27
Payne, Mike C.
abb730ea-f683-4bec-a7e0-766f0a180a05
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, Arash A.
bf6e47ff-2940-43db-bf38-199493bc1e61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
Diéguez, Oswaldo
e45e10cd-778e-4c24-a1ca-c698a90b4d27
Payne, Mike C.
abb730ea-f683-4bec-a7e0-766f0a180a05

Skylaris, Chris-Kriton, Mostofi, Arash A., Haynes, Peter D., Diéguez, Oswaldo and Payne, Mike C. (2002) Nonorthogonal generalized Wannier function pseudopotential plane-wave method. Physical Review B, 66 (3), 035119-[12pp]. (doi:10.1103/PhysRevB.66.035119).

Record type: Article

Abstract

We present a reformulation of the plane-wave pseudopotential method for insulators. This new approach allows us to perform density-functional calculations by solving directly for “nonorthogonal generalized Wannier functions” rather than extended Bloch states. We outline the theory on which our method is based and present test calculations on a variety of systems. Comparison of our results with a standard plane-wave code shows that they are equivalent. Apart from the usual advantages of the plane-wave approach such as the applicability to any lattice symmetry and the high accuracy, our method also benefits from the localization properties of our functions in real space. The localization of all our functions greatly facilitates the future extension of our method to linear-scaling schemes or calculations of the electric polarization of crystalline insulators.

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More information

Submitted date: 28 September 2001
Published date: 30 July 2002

Identifiers

Local EPrints ID: 39015
URI: http://eprints.soton.ac.uk/id/eprint/39015
ISSN: 1550-235X
PURE UUID: 6bedcae1-fb99-4e8d-aa04-428cc61d8aa6
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 16 Jun 2006
Last modified: 09 Jan 2022 03:22

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Contributors

Author: Arash A. Mostofi
Author: Peter D. Haynes
Author: Oswaldo Diéguez
Author: Mike C. Payne

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