TY - CHAP

T1 - Explicit density functionals for the energy by means of padé approximants to local-scaling transformations

AU - Ludeña, Eduardo V.

AU - López-Boada, Roberto

AU - Pino, Ramiro

N1 - Funding Information:
E.V.L. would like to express his gratitude to the Consejo Nacional de Investigaciones Científicas y Tecnológicas, CONICIT, of Venezuela for its support of the present work through Project S1–95000702. He also gratefully acknowledges support of this work by the Commission of European Communities through Contract No. CI1*-CT93-0333.

PY - 1996

Y1 - 1996

N2 - We review in the present work the explicit construction of energy density functionals within the local-scaling transformation version of density functional theory, LS-DFT, as accomplished through the use of Padé approximants. The various stages in the development of density functional theory are briefly surveyed. A general way for constructing explicit Hartree-Fock energy density functionals for atoms is advanced and specific functionals for selected first-row atoms are displayed. It is found that these functionals contain universal factors whose leading terms are π 5/3 for the kinetic energy and π 4/3 for the exchange energy. But, in addition, they contain specific modulating factors that depend on the number of particles N, on the angular momentum and on the spin symmetry of the particular atomic ground states under consideration. Numerical examples attesting to the accuracy of the proposed functionals are given. Also, some problems pertaining to the extension of these ideas to the electronic correlation problem in atoms are discussed and explicit density functionals are obtained for the dominant electron correlation term.

AB - We review in the present work the explicit construction of energy density functionals within the local-scaling transformation version of density functional theory, LS-DFT, as accomplished through the use of Padé approximants. The various stages in the development of density functional theory are briefly surveyed. A general way for constructing explicit Hartree-Fock energy density functionals for atoms is advanced and specific functionals for selected first-row atoms are displayed. It is found that these functionals contain universal factors whose leading terms are π 5/3 for the kinetic energy and π 4/3 for the exchange energy. But, in addition, they contain specific modulating factors that depend on the number of particles N, on the angular momentum and on the spin symmetry of the particular atomic ground states under consideration. Numerical examples attesting to the accuracy of the proposed functionals are given. Also, some problems pertaining to the extension of these ideas to the electronic correlation problem in atoms are discussed and explicit density functionals are obtained for the dominant electron correlation term.

UR - http://www.scopus.com/inward/record.url?scp=77956710155&partnerID=8YFLogxK

U2 - 10.1016/S1380-7323(96)80084-7

DO - 10.1016/S1380-7323(96)80084-7

M3 - Capítulo

AN - SCOPUS:77956710155

T3 - Theoretical and Computational Chemistry

SP - 25

EP - 65

BT - Theoretical and Computational Chemistry

PB - Elsevier

ER -