Real-space Methods for Calculating Excited-states Properties of Nanoscale Systems: The NanoGW Package

ORAL

Abstract

We will illustrate some recent developments and applications of the NanoGW code, a parallelized code designed for calculating excited-state properties of nanoscale systems with the GW approximation and Bethe-Salpeter equation (BSE). We discuss the advantages of using the real-space wave functions and working in the space of single-particle transitions for GW/BSE calculations of nanoscale systems. In addition, we will present performance measure and verification of NanoGW by benchmarking it with the GW100 set of molecules.

*This work is supported by a subaward from the U.S.Department of Energy under Contract No.DE-AC02-05CH11231.

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Presenters

  • Weiwei Gao

    • University of Texas

Authors

  • Weiwei Gao

    • University of Texas

  • James Chelikowsky

    • Univ of Texas, Austin
    • The University of Texas at Austin
    • University of Texas, Austin
    • University of Texas at Austin
    • University of Texas