Title: 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 iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron 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 » B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron 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 multi-electron 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« less

Authors:

Zhu, Wuming  ^[1];

• Search DOE PAGES for author "Zhu, Wuming"
• Search DOE PAGES for ORCID "0000-0003-1912-1729"

Trickey, S. B.  ^[2]

• Search DOE PAGES for author "Trickey, S. B."
• Search DOE PAGES for ORCID "0000-0001-9224-6304"

---

+ Show Author Affiliations

1. Hangzhou Normal Univ. (China)
2. Univ. of Florida, Gainesville, FL (United States)

Publication Date:

Tue Dec 26 00:00:00 EST 2017

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:

Accepted Manuscript

Journal Name:

Journal of Chemical Physics

Additional Journal Information:

Journal Volume: 147; Journal Issue: 24; Journal ID: ISSN 0021-9606

Publisher:

American Institute of Physics (AIP)

Country of Publication:

United States

Language:

English

Subject:

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS