TY - JOUR
T1 - Analysis of exchange and exchange-correlation potentials with non-zero constant asymptotics
AU - Pino, Ramiro
N1 - Funding Information:
This work was partially supported by Stichting voor Fundamenteel Onderzoek der Materie, The Netherlands.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2003/4/25
Y1 - 2003/4/25
N2 - Using a constructive approach, it is shown that the asymptotics of the exchange and exchange-correlation potentials and energy densities of finite systems must decay asymptotically to zero as the inverse of the distance. By the traditional inversion approach there appears an undetermined constant in obtaining those potentials, which must be fixed to zero, otherwise it causes a shift in the electronic energy proportional to the number of electrons. It is shown that the requirement of non-zero constant asymptotics for newly developed exchange and exchange-correlation potentials also leads to the unphysical result that the exchange and exchange-correlation energy-density is a non-zero constant in the zero electron density limit.
AB - Using a constructive approach, it is shown that the asymptotics of the exchange and exchange-correlation potentials and energy densities of finite systems must decay asymptotically to zero as the inverse of the distance. By the traditional inversion approach there appears an undetermined constant in obtaining those potentials, which must be fixed to zero, otherwise it causes a shift in the electronic energy proportional to the number of electrons. It is shown that the requirement of non-zero constant asymptotics for newly developed exchange and exchange-correlation potentials also leads to the unphysical result that the exchange and exchange-correlation energy-density is a non-zero constant in the zero electron density limit.
KW - Atomic structure
KW - Density-functional theory
KW - Hartree-Fock calculations
KW - Molecular electronic states
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U2 - 10.1016/S0166-1280(02)00468-2
DO - 10.1016/S0166-1280(02)00468-2
M3 - Article
AN - SCOPUS:0037466276
VL - 624
SP - 13
EP - 16
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
SN - 0166-1280
IS - 1-3
ER -