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| Reference : Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of p... |
| Scientific journals : Article | |||
| Physical, chemical, mathematical & earth Sciences : Physics | |||
| http://hdl.handle.net/2268/30869 | |||
| Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems | |
| English | |
Ghosez, Philippe  [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >] | |
| Gonze, X. [> > > >] | |
| Godby, R. W. [> > > >] | |
| 1997 | |
| Physical Review b | |
| American Physical Soc | |
| 56 | |
| 20 | |
| 12811-12817 | |
| 1098-0121 | |
| College Pk | |
| [en] The polarization dependence of the exchange-correlation (re) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a O(1/q(2)) divergence in the re kernel for small vectors q. This behavior, exemplified for a one-dimensional model semiconductor, is also observed when an insulator happens to be described asa KS metal, or vice versa. Although it can occur in the exchange-only kernel, it is not found in the usual local, semilocal, or even nonlocal approximations to KS theory. We also show that the test-charge and. electronic definitions of the macroscopic dielectric constant differ from one another in exact KS theory, but are equivalent in the above-mentioned approximations. | |
| http://hdl.handle.net/2268/30869 |
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