Excited calculations of large scale multiwalled nanotubes using real-space pseudopotential methods

ORAL

Abstract

One method for calculating excited states is the GW method. The GW method has many computational requirements. One of the bottlenecks is the calculation of numerous empty states. Within density functional theory, we use a real-space pseudopotential method (PARSEC) to calculate these empty states for multiwalled nanotubes. We illustrate the use of these empty states for calculating excited states using the GW method (BerkeleyGW). We demonstrate why using real-space density functional theory is advantageous for calculating empty states.

*Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley)

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Authors

  • Charles Lena

    • University of Texas at Austin

  • James R. Chelikowsky

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

  • Jack Deslippe

    • Lawrence Berkeley Natl Lab
    • Lawrence Berkeley National Laboratory
    • National Energy Research Scientific Computing Center

  • Yousef Saad

    • University of Minnesota

  • Chao Yang

    • Lawrence Berkeley National Laboratory

  • Steven G. Louie

    • University of California at Berkeley, Lawrence Berkeley National Lab
    • University of California - Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley; Materials Sciences Divisions, Lawrence Berkeley National Laboratory
    • Univ of California - Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, UC Berkeley and Lawrence Berkeley National Lab
    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Lab, Berkeley, CA 94720, USA
    • UC Berkeley physics/ LBNL MSD