Journal Article

PreJuSER-16694

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Stabilized scattering wave-function calculations using the Lippmann-Schwinger equation for long conductor systems

Tsukamoto, S. ; Egami, Y. ; Hirose, K. ; Blügel, S.FZJ*

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10917  doi:10.1103/PhysRevB.84.115443

Abstract: We present an improvement of the Lippmann-Schwinger equation method, which calculates electron-scattering wave functions of a nanoscale conductor suspended between a pair of electrodes. The improvement eliminates the numerical collapse which frequently occurs while solving the Lippmann-Schwinger equation for long conductor systems and originates from evanescent wave components of the retarded Green's function of the Lippmann-Schwinger equation. We introduce regularization and ratio expression into the Green's function matrix and discover that the resultant Green's function does not suffer from the numerical collapse without increasing computational cost. As a performance test, we carry out electron transport calculations of Al monoatomic linear chains with a length of up to 75.6 bohrs. The numerical test demonstrates that the improved Lippmann-Schwinger equation method is applicable to long conductor systems with no numerical collapse and adequate computational accuracy.

Keyword(s): J

Note: We are gratefully acknowledge Professor T. Ono of Osaka University for a number of comments and suggestions. This work is supported in part by the Strategic Japanese-German Cooperative Program of the Japan Science and Technology Agency and the German Research Foundation. Some of the computations were carried out by the supercomputer JuRoPa at Julich Supercomputing Centre, Forschungszentrum Julich.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)
4. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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