Pseudopotential errors in titanium

Bengt E. Tegner; Graeme J. Ackland

doi:10.1016/j.commatsci.2010.12.033

Pseudopotential errors in titanium

Bengt E. Tegner, Graeme J. Ackland

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

We present a study of the effect of using different pseudopotentials to represent titanium. We show that apparently arbitrary choices in the reference configuration can lead to significant differences in the calculated quantities. These differences are most striking in the Kohn-Sham "electron" state energies: in structural properties of the solid there is a considerable cancellation of errors. However, 4-electron pseudopotentials with apparently reasonable atomic and scattering properties can give different ground state crystal structures and predict volumes varying by several percent. (C) 2011 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	26
Number of pages	5
Journal	Computational Materials Science
Volume	52
Issue number	1
DOIs	https://doi.org/10.1016/j.commatsci.2010.12.033
Publication status	Published - Feb 2012

Keywords / Materials (for Non-textual outputs)

Density functional theory
Pseudopotentials
Titanium

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10.1016/j.commatsci.2010.12.033

Cite this

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title = "Pseudopotential errors in titanium",

abstract = "We present a study of the effect of using different pseudopotentials to represent titanium. We show that apparently arbitrary choices in the reference configuration can lead to significant differences in the calculated quantities. These differences are most striking in the Kohn-Sham {"}electron{"} state energies: in structural properties of the solid there is a considerable cancellation of errors. However, 4-electron pseudopotentials with apparently reasonable atomic and scattering properties can give different ground state crystal structures and predict volumes varying by several percent. (C) 2011 Elsevier B.V. All rights reserved.",

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AB - We present a study of the effect of using different pseudopotentials to represent titanium. We show that apparently arbitrary choices in the reference configuration can lead to significant differences in the calculated quantities. These differences are most striking in the Kohn-Sham "electron" state energies: in structural properties of the solid there is a considerable cancellation of errors. However, 4-electron pseudopotentials with apparently reasonable atomic and scattering properties can give different ground state crystal structures and predict volumes varying by several percent. (C) 2011 Elsevier B.V. All rights reserved.

KW - Density functional theory

KW - Pseudopotentials

KW - Titanium

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U2 - 10.1016/j.commatsci.2010.12.033

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JO - Computational Materials Science

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Pseudopotential errors in titanium

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Pseudopotential errors in titanium

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Network: Mathematical Challenges of Molecular Dynamics - a chemo mathematical forum

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