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Self‐consistent total‐energy approximation for electron gas systems
Author(s) -
Räsänen E.,
Odriazola A.,
Makkonen I.,
Harju A.
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451309
Subject(s) - jellium , electron , fermi gas , normalization (sociology) , total energy , physics , atomic physics , local density approximation , binding energy , quantum mechanics , density functional theory , psychology , sociology , anthropology , displacement (psychology) , psychotherapist
Employing a local formula of Parr [J. Chem. Phys. 93 , 3060 (1988)] for the electron–electron interaction energy, we derive a self‐consistent approximation for the total energy of a general N ‐electron system. Our scheme works as a local variant of the Thomas–Fermi approximation and yields the total energy and density as a function of the external potential, the number of electrons, and the chemical potential determined upon normalization. Our tests for Hooke's atoms, jellium, and model atoms up to ∼ 1500 electrons show that reasonable total energies can be obtained with almost negligible computational cost. Our approximation may serve as a useful tool to provide initial results for more advanced approaches that also include binding.