<i>GW</i> Calculation of a Carbon Oxide Molecule Using an All-Electron Mixed-Basis Approach

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  • Ishii Soh
    Institute for Materials Research, Tohoku University
  • Ohno Kaoru
    Department of Physics, Graduate school of Engineering, Yokohama National University
  • Kawazoe Yoshiyuki
    Institute for Materials Research, Tohoku University

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  • GW calculation of a carbon oxide molecule using an all-electron mixed-basis approach

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Abstract

An ab-initio calculation for a carbon oxide molecule using the Green's function approach within the GW approximation was performed. We use an all-electron mixed-basis approach, where one wave function is expanded using both plane waves and atomic orbitals. This approach has an advantage to describe the wave function of a carbon and oxide, compared with a pseudopotential approach requiring higher cutoff energy. Obtaied GW quasiparticle energies are in good agreement with avairable experimental value and previous GW calculation.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 45 (5), 1411-1413, 2004

    The Japan Institute of Metals and Materials

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