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МЕТОДЫ ТЕОРЕТИЧЕСКОЙ ФИЗИКИ
On exchange-correlation energy in DFT scenarios
A. Belhaj, S. E. Ennadifi Faculty of Sciences, Mohammed V University in Rabat, B.P. 1014 Rabat, Morocco
Аннотация:
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the Ne -electron systems in terms of the electron density nσe(r) needed to obtain the ground-state energy Ee0 in Density Functional theory scenarios, we approach the exchange-correlation energy Exc[nσe(r)] by considering the interelectronic position corrections Δr↑↑,↑↓x=λx|δr↑↑−δr↑↓| and Δreiej≠ic=λc|r−r′|−(Ne−1)−1 corresponding to the spin and the Coulomb correlation effects, respectively, through the electron-electron potential energy. Exploiting such corrections, we get approximate expressions for the exchange Ex[nσe] and the correlation Ec[nσe] functional energies which could be interpreted in terms of
magnetic and electric dipole potential energies associated with the charge density nσe(r) described by inverse-square potential behaviors. Based on these arguments, we expect that such obtained exchange-correlation
functional energy could be considered in the Local Density Approximation functional as an extension to frame
such interelectronic effects.
Поступила в редакцию: 16.06.2024 Исправленный вариант: 09.07.2024 Принята в печать: 09.07.2024
Образец цитирования:
A. Belhaj, S. E. Ennadifi, “On exchange-correlation energy in DFT scenarios”, Письма в ЖЭТФ, 120:3 (2024), 217–218
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/jetpl7294 https://www.mathnet.ru/rus/jetpl/v120/i3/p217
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