Publication

The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms

Ludena, E. V., Salazar, E. X., Cornejo, M. H., Arroyo, D. E. & Karasiev, V. V., 15-Jul-2018, In : International Journal of Quantum Chemistry. 118, 14, 15 p., 25601.

Research output: Contribution to journalArticleAcademicpeer-review

APA

Ludena, E. V., Salazar, E. X., Cornejo, M. H., Arroyo, D. E., & Karasiev, V. V. (2018). The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms. International Journal of Quantum Chemistry, 118(14), [25601]. https://doi.org/10.1002/qua.25601

Author

Ludena, Eduardo V. ; Salazar, Edison X. ; Cornejo, Mauricio H. ; Arroyo, Dario E. ; Karasiev, Valentin V. / The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits : Atoms. In: International Journal of Quantum Chemistry. 2018 ; Vol. 118, No. 14.

Harvard

Ludena, EV, Salazar, EX, Cornejo, MH, Arroyo, DE & Karasiev, VV 2018, 'The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms', International Journal of Quantum Chemistry, vol. 118, no. 14, 25601. https://doi.org/10.1002/qua.25601

Standard

The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits : Atoms. / Ludena, Eduardo V.; Salazar, Edison X.; Cornejo, Mauricio H.; Arroyo, Dario E.; Karasiev, Valentin V.

In: International Journal of Quantum Chemistry, Vol. 118, No. 14, 25601, 15.07.2018.

Research output: Contribution to journalArticleAcademicpeer-review

Vancouver

Ludena EV, Salazar EX, Cornejo MH, Arroyo DE, Karasiev VV. The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms. International Journal of Quantum Chemistry. 2018 Jul 15;118(14). 25601. https://doi.org/10.1002/qua.25601


BibTeX

@article{49cf4088df8545e2bf63cd2bac58bb97,
title = "The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms",
abstract = "An approximate expression for the Pauli kinetic energy functional T-p is advanced in terms of the Liu-Parr expansion [S. Liu, R.G. Parr, Phys. Rev. A1997, 55, 1792] which involves a power series of the one-electron density. We use this explicit functional for T-p to compute the value of the noninteracting kinetic energy functional T-s of 34 atoms, from Li to Kr (and their positive and negative monoions). In particular, we examine the effect that a shell-by-shell mean-square optimization of the expansion coefficients has on the kinetic energy values and explore the effect that the size of the expansion, given by the parameter n, has on the accuracy of the approximation. The results yield a mean absolute percent error abs=(1/N)for 34 neutral atoms of 0.15, 0.08, 0.04, 0.03, and 0.01 for expansions with n=3, 4, 5, 6, and 7, respectively (where i)). We show that these results, which are the most accurate ones obtained to date for the representation of the noninteracting kinetic energy functional, stem from the imposition of shell-inducing traits. We also compare these Liu-Parr functionals with the exact but nonexplicit functional generated in the local-scaling transformation version of DFT.",
keywords = "density functional theory, enhancement factor, kinetic energy functional, Kohn-Sham, Pauli functional, ORBITAL-FREE DFT, ELECTRON-DENSITY, GRADIENT EXPANSION, ENHANCEMENT FACTOR, EXCHANGE-ENERGY, TERMS, MOMENTS, APPROXIMATIONS, COMPONENTS, MOLECULES",
author = "Ludena, {Eduardo V.} and Salazar, {Edison X.} and Cornejo, {Mauricio H.} and Arroyo, {Dario E.} and Karasiev, {Valentin V.}",
year = "2018",
month = jul,
day = "15",
doi = "10.1002/qua.25601",
language = "English",
volume = "118",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley",
number = "14",

}

RIS

TY - JOUR

T1 - The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits

T2 - Atoms

AU - Ludena, Eduardo V.

AU - Salazar, Edison X.

AU - Cornejo, Mauricio H.

AU - Arroyo, Dario E.

AU - Karasiev, Valentin V.

PY - 2018/7/15

Y1 - 2018/7/15

N2 - An approximate expression for the Pauli kinetic energy functional T-p is advanced in terms of the Liu-Parr expansion [S. Liu, R.G. Parr, Phys. Rev. A1997, 55, 1792] which involves a power series of the one-electron density. We use this explicit functional for T-p to compute the value of the noninteracting kinetic energy functional T-s of 34 atoms, from Li to Kr (and their positive and negative monoions). In particular, we examine the effect that a shell-by-shell mean-square optimization of the expansion coefficients has on the kinetic energy values and explore the effect that the size of the expansion, given by the parameter n, has on the accuracy of the approximation. The results yield a mean absolute percent error abs=(1/N)for 34 neutral atoms of 0.15, 0.08, 0.04, 0.03, and 0.01 for expansions with n=3, 4, 5, 6, and 7, respectively (where i)). We show that these results, which are the most accurate ones obtained to date for the representation of the noninteracting kinetic energy functional, stem from the imposition of shell-inducing traits. We also compare these Liu-Parr functionals with the exact but nonexplicit functional generated in the local-scaling transformation version of DFT.

AB - An approximate expression for the Pauli kinetic energy functional T-p is advanced in terms of the Liu-Parr expansion [S. Liu, R.G. Parr, Phys. Rev. A1997, 55, 1792] which involves a power series of the one-electron density. We use this explicit functional for T-p to compute the value of the noninteracting kinetic energy functional T-s of 34 atoms, from Li to Kr (and their positive and negative monoions). In particular, we examine the effect that a shell-by-shell mean-square optimization of the expansion coefficients has on the kinetic energy values and explore the effect that the size of the expansion, given by the parameter n, has on the accuracy of the approximation. The results yield a mean absolute percent error abs=(1/N)for 34 neutral atoms of 0.15, 0.08, 0.04, 0.03, and 0.01 for expansions with n=3, 4, 5, 6, and 7, respectively (where i)). We show that these results, which are the most accurate ones obtained to date for the representation of the noninteracting kinetic energy functional, stem from the imposition of shell-inducing traits. We also compare these Liu-Parr functionals with the exact but nonexplicit functional generated in the local-scaling transformation version of DFT.

KW - density functional theory

KW - enhancement factor

KW - kinetic energy functional

KW - Kohn-Sham

KW - Pauli functional

KW - ORBITAL-FREE DFT

KW - ELECTRON-DENSITY

KW - GRADIENT EXPANSION

KW - ENHANCEMENT FACTOR

KW - EXCHANGE-ENERGY

KW - TERMS

KW - MOMENTS

KW - APPROXIMATIONS

KW - COMPONENTS

KW - MOLECULES

U2 - 10.1002/qua.25601

DO - 10.1002/qua.25601

M3 - Article

VL - 118

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 14

M1 - 25601

ER -

ID: 76343008