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Differential equation for the electron density in large molecules
Author(s) -
March N. H.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300804
Subject(s) - thomas–fermi model , electron , density functional theory , physics , fermi gas , orbital free density functional theory , electron density , kinetic energy , fermi gamma ray space telescope , differential equation , quantum mechanics , atoms in molecules , amplitude , atomic physics , statistical physics , local density approximation
Developments in density functional theory involve, almost inevitably, the knowledge of the single‐particle kinetic energy T s [ p ] as a functional of the electron density p (r). Here, the possibilities of approximating this quantity through a one‐body potential inserted in a Schrödinger equation for the density amplitude { p (r)} 1/2 are explored in both finite and extended inhomogeneous electron gases. Nonlocal theory relating the contribution V Pauli (r) of the one‐body potential arising from the Fermi statistics obeyed by electrons is contemplated and some examples given.