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Title: Spin-orbit decomposition of ab initio nuclear wave functions

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Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review C
Additional Journal Information:
Journal Volume: 91; Journal Issue: 3; Journal ID: ISSN 0556-2813
American Physical Society
Country of Publication:
United States

Citation Formats

Johnson, Calvin W. Spin-orbit decomposition of ab initio nuclear wave functions. United States: N. p., 2015. Web. doi:10.1103/PhysRevC.91.034313.
Johnson, Calvin W. Spin-orbit decomposition of ab initio nuclear wave functions. United States. doi:10.1103/PhysRevC.91.034313.
Johnson, Calvin W. 2015. "Spin-orbit decomposition of ab initio nuclear wave functions". United States. doi:10.1103/PhysRevC.91.034313.
title = {Spin-orbit decomposition of ab initio nuclear wave functions},
author = {Johnson, Calvin W.},
abstractNote = {},
doi = {10.1103/PhysRevC.91.034313},
journal = {Physical Review C},
number = 3,
volume = 91,
place = {United States},
year = 2015,
month = 3

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevC.91.034313

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Cited by: 6works
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  • The derivation, implementation, and validation of a new approximation to the two-electron spin–orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin–orbit, is based on the effective one-electron spin–orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set ismore » presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their “exact” values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.« less
  • The computation of the spin-orbit interaction is discussed for electronic wave functions expressed in the new nonlinear expansion form. This form is based on spin eigenfunctions using the graphical unitary group approach (GUGA). The nodes of a Shavitt graph in GUGA are connected by arcs, and a Configuration State Function (CSF) is represented as a walk along arcs from the vacuum node to a head node. The wave function is a linear combination of product functions each of which is a linear combination of all CSFs, wherein each CSF coefficient is a product of nonlinear arc factors. When the spin-orbitmore » interaction is included the Shavitt graph is a union of single-headed Shavitt graphs each with the same total number of electrons and orbitals. Thus spin-orbit Shavitt graphs are multiheaded. For full-CI multiheaded Shavitt graphs, analytic expressions are presented for the number of walks, the number of nodes, the number of arcs, and the number of node pairs in the associated auxiliary pair graph.« less