TY - JOUR

T1 - Study of some simple approximations to the non-interacting kinetic energy functional

AU - Salazar, Edison X.

AU - Guarderas, Pedro F.

AU - Ludeña, Eduardo V.

AU - Cornejo, Mauricio H.

AU - Karasiev, Valentin V.

N1 - Publisher Copyright:
© 2016 Wiley Periodicals, Inc.

PY - 2016/9/5

Y1 - 2016/9/5

N2 - Within the framework of density functional theory, a study of approximations to the enhancement factor of the non-interacting kinetic energy functional Ts[ρ] has been presented. For this purpose, the model of Liu and Parr (Liu and Parr, Phys Rev A 1997, 55, 1792) based on a series expansion of Ts[ρ] involving powers of the density was employed. Application to 34 atoms, at the Hartree–Fock level has shown that the enhancement factors present peaks that are in excellent agreement with those of the exact ones and give an accurate description of the shell structure of these atoms. The application of Z-dependent expansions to represent some of the terms of these approximations for neutral atoms and for positive and negative ions, which allows Ts[ρ] to be cast in a very simple form, is also explored. Indications are given as to how these functionals may be applied to molecules and clusters.

AB - Within the framework of density functional theory, a study of approximations to the enhancement factor of the non-interacting kinetic energy functional Ts[ρ] has been presented. For this purpose, the model of Liu and Parr (Liu and Parr, Phys Rev A 1997, 55, 1792) based on a series expansion of Ts[ρ] involving powers of the density was employed. Application to 34 atoms, at the Hartree–Fock level has shown that the enhancement factors present peaks that are in excellent agreement with those of the exact ones and give an accurate description of the shell structure of these atoms. The application of Z-dependent expansions to represent some of the terms of these approximations for neutral atoms and for positive and negative ions, which allows Ts[ρ] to be cast in a very simple form, is also explored. Indications are given as to how these functionals may be applied to molecules and clusters.

KW - Kohn–Sham formalism

KW - density functional theory

KW - enhancement factor

KW - kinetic energy functional

UR - http://www.scopus.com/inward/record.url?scp=84973351685&partnerID=8YFLogxK

U2 - 10.1002/qua.25179

DO - 10.1002/qua.25179

M3 - Artículo

AN - SCOPUS:84973351685

SN - 0020-7608

VL - 116

SP - 1313

EP - 1321

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 17

ER -