Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields
Abstract
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen isoelectronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multielectron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a widemore »
 Authors:

 Hangzhou Normal Univ. (China)
 Univ. of Florida, Gainesville, FL (United States)
 Publication Date:
 Research Org.:
 Univ. of Florida, Gainesville, FL (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 1512938
 Alternate Identifier(s):
 OSTI ID: 1414872
 Grant/Contract Number:
 SC0002139; SC 0002139
 Resource Type:
 Journal Article: Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 147; Journal Issue: 24; Journal ID: ISSN 00219606
 Publisher:
 American Institute of Physics (AIP)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Zhu, Wuming, and Trickey, S. B. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields. United States: N. p., 2017.
Web. doi:10.1063/1.5004713.
Zhu, Wuming, & Trickey, S. B. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields. United States. doi:10.1063/1.5004713.
Zhu, Wuming, and Trickey, S. B. Tue .
"Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields". United States. doi:10.1063/1.5004713. https://www.osti.gov/servlets/purl/1512938.
@article{osti_1512938,
title = {Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields},
author = {Zhu, Wuming and Trickey, S. B.},
abstractNote = {In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen isoelectronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multielectron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for singleelectron systems and a few hundredths to a few mHs for multielectron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multielectron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field},
doi = {10.1063/1.5004713},
journal = {Journal of Chemical Physics},
issn = {00219606},
number = 24,
volume = 147,
place = {United States},
year = {2017},
month = {12}
}
Web of Science
Figures / Tables:
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