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.
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