Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: A modified static remainder approach

Article

关键词: WALLED CARBON NANOTUBES;    QUASI-PARTICLE ENERGIES;    SPECTRA;   

DOI  :  10.1103/PhysRevB.87.165124

来源: SCIE

【 摘 要 】

Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self-energy. We propose a scheme to reduce the summation over empty states by the use of a modified static remainder approximation, which is simple to implement and yields accurate self-energies for both bulk and molecular systems requiring a small fraction of the typical number of empty orbitals. DOI: 10.1103/PhysRevB.87.165124

【 授权许可】

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