Wszystkie pola: Kohn, J. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

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

Skocz do pozycji: 2.

Tytuł:: Exact Exchange Scheme in the Parallel r-Space Implementation of the Kohn-Sham Realization of the Density Functional Theory
Autorzy:: Marchwiany, M.
Birowska, M.
Majewski, J.
Powiązania:: https://bibliotekanauki.pl/articles/1186000.pdf
Data publikacji:: 2016-11
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 31.15.E-
31.15.-p
61.50.Ah
61.50.Lt
71.15.Mb
Opis:: In this communication, we present the r-space implementation of the Kohn-Sham realization of the density functional theory with the exact exchange functional within the computational algorithm for computers of parallel architecture. In comparison to the standard approach employing the local density functional, the scheme with exact exchange functional requires roughly ten times larger computational burden. The developed parallelization procedure accelerates the computations by a factor of four and six for the exact exchange and the local density functional schemes, respectively. It brings us closer to the treatment of dispersive van der Waals interactions on the fully ab initio level in the large class of systems.
Źródło:: Acta Physica Polonica A; 2016, 130, 5; 1236-1238
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

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