Keivan Esfarjani and Yoshiyuki Kawazoe 1998 J. Phys.: Condens. Matter 10 8257 doi:10.1088/0953-8984/10/37/012
Self-consistent tight-binding formalism for charged systems
Keivan Esfarjani and Yoshiyuki Kawazoe
Show affiliationsTight-binding (TB) methods are designed to work for neutral systems. When an electron is added to or subtracted from the system, or when an external field is applied to the system, one should handle the problem of screening and charge redistribution in a self-consistent manner. Here, we have proposed a simple way to calculate the potential due to an external field and the corrected Hartree potential. A straightforward way to compute the Coulomb (Hubbard) integrals for any atom is also demonstrated. This formalism has been tested against ab initio calculations for carbon 
and silicon 
clusters. Good agreement between ab initio and self-consistent TB results is found.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 37 (21 September 1998)
Received 25 March 1998, in final form 3 June 1998
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Self-consistent tight-binding formalism for charged systems
Keivan Esfarjani and Yoshiyuki Kawazoe 1998 J. Phys.: Condens. Matter 10 8257
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