Real-Space Screened-Exchange Method for Large Systems

ORAL

Abstract

A self-consistent screened exchange method in real-space has been developed for electronic structure calculations. Both static polarization function P0 and self-energy sigma are calculated in real space using Green's function within TB-LMTO (tight-binding linear muffin-tin orbital) method. The method is fast and does not require orthogonal orbitals, enabling us to handle large systems. We compare the results for GaAs in zincblend stucture, MnAs with NiAs-type structure, and Ga3MnAs4 in zincblend structure with those results obtained from GW approximation. Finally, the method is applied to diluted Ga(1-x)Mn(x)As.

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Authors

  • Titus Sandu

    • Chemical and Materials Engineering Department, Arizona State University, Tempe, AZ

  • Mark van Schilfgaarde

    • Chemical and Materials Engineering Department, Arizona State University, Tempe, AZ