Comparison between the full frequency integration and the GPP model in ab-initio GW calculation of Na clusters

Soh Ishii; Kaoru Ohno; Yoshiyuki Kawazoe

doi:10.2320/matertrans.42.2150

Comparison between the full frequency integration and the GPP model in ab-initio GW calculation of Na clusters

Soh Ishii, Kaoru Ohno, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

An ab initio calculation of electronic excitation energies based on the GW approximation is performed by using the all-electron mixed-basis approach. The generalized plasmon-pole (GPP) model is used to determine the electron self-energy and the results are compared with our previous results using the full frequency integration (S. Ishii, et al., Phys. Rev. B 63 155104 (2001)). It is found that the two methods with and without the GPP model agrees well in the case of sodium clusters.

Original language	English
Pages (from-to)	2150-2152
Number of pages	3
Journal	Materials Transactions
Volume	42
Issue number	11
DOIs	https://doi.org/10.2320/matertrans.42.2150
Publication status	Published - 2001 Nov

Keywords

All electron
GW approximation
Generalized plasmon-pole model
Mixed-basis approach
Sodium cluster
ab initio

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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abstract = "An ab initio calculation of electronic excitation energies based on the GW approximation is performed by using the all-electron mixed-basis approach. The generalized plasmon-pole (GPP) model is used to determine the electron self-energy and the results are compared with our previous results using the full frequency integration (S. Ishii, et al., Phys. Rev. B 63 155104 (2001)). It is found that the two methods with and without the GPP model agrees well in the case of sodium clusters.",

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AB - An ab initio calculation of electronic excitation energies based on the GW approximation is performed by using the all-electron mixed-basis approach. The generalized plasmon-pole (GPP) model is used to determine the electron self-energy and the results are compared with our previous results using the full frequency integration (S. Ishii, et al., Phys. Rev. B 63 155104 (2001)). It is found that the two methods with and without the GPP model agrees well in the case of sodium clusters.

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