Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i

Savukov, Igor Mykhaylovich

doi:10.1103/PhysRevA.91.022514

Title: Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i

Abstract

The mixed configuration-interaction (CI) many-body-perturbation-theory method is accurate in divalent atoms. In more complex atoms, with the number of valence electrons it becomes progressively more difficult to saturate CI space. Here in this study, a four-valence electron atom, Si i, is considered. It is found that by using a relatively small cavity of 30 a.u. and by choosing carefully configuration space, it is possible to obtain quite accurate agreement between the theory and experiment. After subtraction of systematic shifts of 481 and -426 cm^-1 for the lowest even and odd states, respectively, the deviation between theory and experiment becomes at the level of 100 cm^-1. Finally, this agreement is comparable to that in divalent atoms where the CI saturation has been achieved. It is anticipated that the approach can also give good results for atoms with more valence electrons to be considered in the future.

Authors:

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Wed Feb 25 00:00:00 EST 2015

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1471331

Alternate Identifier(s):: OSTI ID: 1180886

Report Number(s):: LA-UR-14-29270
Journal ID: ISSN 1050-2947; PLRAAN

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review A - Atomic, Molecular, and Optical Physics

Additional Journal Information:: Journal Volume: 91; Journal Issue: 2; Journal ID: ISSN 1050-2947

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Savukov, Igor Mykhaylovich. Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevA.91.022514.

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                    Savukov, Igor Mykhaylovich. Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i.  United States.  https://doi.org/10.1103/PhysRevA.91.022514

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                    Savukov, Igor Mykhaylovich. Wed .  
"Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i".  United States.  https://doi.org/10.1103/PhysRevA.91.022514.  https://www.osti.gov/servlets/purl/1471331.

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@article{osti_1471331,

  title        = {Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i},

  author       = {Savukov, Igor Mykhaylovich},

  abstractNote = {The mixed configuration-interaction (CI) many-body-perturbation-theory method is accurate in divalent atoms. In more complex atoms, with the number of valence electrons it becomes progressively more difficult to saturate CI space. Here in this study, a four-valence electron atom, Si i, is considered. It is found that by using a relatively small cavity of 30 a.u. and by choosing carefully configuration space, it is possible to obtain quite accurate agreement between the theory and experiment. After subtraction of systematic shifts of 481 and -426 cm-1 for the lowest even and odd states, respectively, the deviation between theory and experiment becomes at the level of 100 cm-1. Finally, this agreement is comparable to that in divalent atoms where the CI saturation has been achieved. It is anticipated that the approach can also give good results for atoms with more valence electrons to be considered in the future.},

  doi          = {10.1103/PhysRevA.91.022514},

  journal      = {Physical Review A - Atomic, Molecular, and Optical Physics},

  number       = 2,

  volume       = 91,

  place        = {United States},

  year         = {Wed Feb 25 00:00:00 EST 2015},

  month        = {Wed Feb 25 00:00:00 EST 2015}

}

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Works referenced in this record:

Electron scattering from silicon
journal, February 2012

Gedeon, Viktor; Gedeon, Sergej; Lazur, Vladimir
Physical Review A, Vol. 85, Issue 2
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Lifetimes of excited levels for atomic silicon
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Phipp, S. J.; Edwards, N. H.; Baird, P. E. G.
Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 29, Issue 9
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Calculation of the energy levels of Ge, Sn, Pb, and their ions in the $V^{N - 4}$ approximation
journal, June 2005

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Physical Review A, Vol. 71, Issue 6
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Breit-Pauli lifetimes and transition probabilities for $Si I$
journal, April 2005

Fischer, Charlotte Froese
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Summation of the perturbation theory high order contributions to the correlation correction for the energy levels of the caesium atom
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Physics Letters A, Vol. 140, Issue 9
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Works referencing / citing this record:

CI+MBPT calculations of Ar I energies, g factors, and transition line strengths
journal, March 2018

Savukov, I. M.
Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 51, Issue 6
DOI: 10.1088/1361-6455/aaac0d

Many particle spectroscopy of atoms, molecules, clusters and surfaces: international conference MPS-2016
journal, July 2017

Grum-Grzhimailo, Alexei N.; Popov, Yuri V.; Gryzlova, Elena V.
The European Physical Journal D, Vol. 71, Issue 7
DOI: 10.1140/epjd/e2017-80268-5

Particle-hole configuration interaction and many-body perturbation theory: application to Hg+
text, January 2016

Berengut, J. C.
arXiv
DOI: 10.48550/arxiv.1605.08111

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Title: Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i

Abstract

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