| ATOMIC AND MOLECULAR PHYSICS |
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Shannon Entropy as a Measurement of the Information in a Multiconfiguration Dirac–Fock Wavefunction |
| WAN Jian-Jie** |
College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070
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| Cite this article: |
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WAN Jian-Jie 2015 Chin. Phys. Lett. 32 023102 |
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Abstract Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac–Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturation when there are enough configuration state wavefunctions to obtain the convergent energy levels; that is, the calculation procedure in multiconfiguration Dirac–Fock method is an entropy saturation process. At the same accuracy level, the basis sets for the smallest entropy are best able to describe the energy state. Additionally, a connection between the sudden change of Shannon information entropies and energy level crossings along with isoelectronic sequence can be set up, which is helpful to find the energy level crossings of interest in interpreting and foreseeing the inversion scheme of energy levels for an x-ray laser.
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Published: 20 January 2015
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| PACS: |
31.15.-p
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(Calculations and mathematical techniques in atomic and molecular physics)
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31.15.V-
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(Electron correlation calculations for atoms, ions and molecules)
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31.15.am
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(Relativistic configuration interaction (CI) and many-body perturbation calculations)
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89.70.Cf
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(Entropy and other measures of information)
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