Downfolding and N-ization of basis sets of Slater type orbitals

Eva Zurek; Jochen Autschbach; Ole Krogh Andersen

doi:10.1063/1.2836021

Downfolding and N-ization of basis sets of Slater type orbitals

Eva Zurek
, Jochen Autschbach
, Ole Krogh Andersen

Chemistry

Max Planck Institute for Solid State Research

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

4 Scopus citations

Abstract

We outline a method [1] used to generate a truly minimal basis set in which a single, localized function accurately describes an electron pair. Such a basis is obtained by downfolding a large, conventional basis and subsequently removing the energy dependence via polynomial approximation (N-ization). Starting from SZ (single-Ζ), DZ (double-Ζ), TZP (triple-Ζ with polarization functions), and TZ2P (triple-Ζ with two polarization functions) basis sets with respectively 36, 66, 150 and 186 STOs (Slater type orbitals)for C₆H₆, we demonstrate how for each set, we can generate 15 localized, atom-centered basis functions, STO(N)s, which span the 15 occupied valence states with increasing accuracy for increasing N.

Original language	English
Title of host publication	Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
Pages	1421-1424
Number of pages	4
Edition	2
DOIs	https://doi.org/10.1063/1.2836021
State	Published - 2007
Event	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece Duration: Sep 25 2007 → Sep 30 2007

Publication series

Name	AIP Conference Proceedings
Number	2
Volume	963
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Country/Territory	Greece
City	Corfu
Period	09/25/07 → 09/30/07

Keywords

Boys orbitals
Density functional theory
Downfolding
Minimal basis sets
NMTO

Access to Document

10.1063/1.2836021

Cite this

Zurek, E., Autschbach, J., & Andersen, O. K. (2007). Downfolding and N-ization of basis sets of Slater type orbitals. In Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) (2 ed., pp. 1421-1424). (AIP Conference Proceedings; Vol. 963, No. 2). https://doi.org/10.1063/1.2836021

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abstract = "We outline a method [1] used to generate a truly minimal basis set in which a single, localized function accurately describes an electron pair. Such a basis is obtained by downfolding a large, conventional basis and subsequently removing the energy dependence via polynomial approximation (N-ization). Starting from SZ (single-Ζ), DZ (double-Ζ), TZP (triple-Ζ with polarization functions), and TZ2P (triple-Ζ with two polarization functions) basis sets with respectively 36, 66, 150 and 186 STOs (Slater type orbitals)for C6H6, we demonstrate how for each set, we can generate 15 localized, atom-centered basis functions, STO(N)s, which span the 15 occupied valence states with increasing accuracy for increasing N.",

keywords = "Boys orbitals, Density functional theory, Downfolding, Minimal basis sets, NMTO",

author = "Eva Zurek and Jochen Autschbach and Andersen, \{Ole Krogh\}",

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booktitle = "Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)",

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Zurek, E , Autschbach, J & Andersen, OK 2007, Downfolding and N-ization of basis sets of Slater type orbitals. in Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). 2 edn, AIP Conference Proceedings, no. 2, vol. 963, pp. 1421-1424, International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007, Corfu, Greece, 09/25/07. https://doi.org/10.1063/1.2836021

Downfolding and N-ization of basis sets of Slater type orbitals. / Zurek, Eva ; Autschbach, Jochen; Andersen, Ole Krogh.
Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). 2. ed. 2007. p. 1421-1424 (AIP Conference Proceedings; Vol. 963, No. 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Zurek, Eva

AU - Autschbach, Jochen

AU - Andersen, Ole Krogh

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N2 - We outline a method [1] used to generate a truly minimal basis set in which a single, localized function accurately describes an electron pair. Such a basis is obtained by downfolding a large, conventional basis and subsequently removing the energy dependence via polynomial approximation (N-ization). Starting from SZ (single-Ζ), DZ (double-Ζ), TZP (triple-Ζ with polarization functions), and TZ2P (triple-Ζ with two polarization functions) basis sets with respectively 36, 66, 150 and 186 STOs (Slater type orbitals)for C6H6, we demonstrate how for each set, we can generate 15 localized, atom-centered basis functions, STO(N)s, which span the 15 occupied valence states with increasing accuracy for increasing N.

AB - We outline a method [1] used to generate a truly minimal basis set in which a single, localized function accurately describes an electron pair. Such a basis is obtained by downfolding a large, conventional basis and subsequently removing the energy dependence via polynomial approximation (N-ization). Starting from SZ (single-Ζ), DZ (double-Ζ), TZP (triple-Ζ with polarization functions), and TZ2P (triple-Ζ with two polarization functions) basis sets with respectively 36, 66, 150 and 186 STOs (Slater type orbitals)for C6H6, we demonstrate how for each set, we can generate 15 localized, atom-centered basis functions, STO(N)s, which span the 15 occupied valence states with increasing accuracy for increasing N.

KW - Boys orbitals

KW - Density functional theory

KW - Downfolding

KW - Minimal basis sets

KW - NMTO

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M3 - Conference contribution

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BT - Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)

T2 - International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007

Y2 - 25 September 2007 through 30 September 2007

ER -

Downfolding and N-ization of basis sets of Slater type orbitals

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