- Tytuł:
- Analytical Representation of the Lang-Kohn Density Profiles by the Numerical Fitting
- Autorzy:
-
Rogowska, J. M.
Wojciechowski, K. F.
Maciejewski, M. - Powiązania:
- https://bibliotekanauki.pl/articles/1931191.pdf
- Data publikacji:
- 1994-03
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
73.30.+y
73.20.-r - Opis:
- The numerical fitting of an analytical function representing electron density profile at a jellium surface to the one tabulated by Lang and Kohn is presented. The two sets of parameters entering the electron density profile is proposed. The first one is obtained by purely numerical fitting, and the second one is calculated under condition that electron density profile must satisfy the Budd-Vannimenus theorem. The obtained parameters are given as analytical functions of the Wigner-Seitz radius r$\text{}_{s}$ describing mean electron density n̅ in a metal (n̅$\text{}^{-1}$ = 4/3πr³$\text{}_{s}$ ). The comparison of presented electron density profile with variational trial function given by Perdew is also discussed.
- Źródło:
-
Acta Physica Polonica A; 1994, 85, 3; 593-601
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł