Two-program package to calculate the ground and excited state wave functions in the Hartree—Fock—Dirac approximation

Чернышева, Л. В.; Yakhontov, V L

doi:10.1016/s0010-4655(98)00197-0

Cited by 24 publications

(14 citation statements)

References 19 publications

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“…The calculations of satellites excitation energies were performed within the LSJ coupling scheme. The theoretical value of the relativistic 1s ionization energy 3208.9eV calculated as the difference of Dirac-Fock [30] total energies of Ar and Ar 1s -1 states is a little bit larger than the experimental ionization energy 3206.3 eV. To take into account this small systematic difference all theoretical binding energies of DCH states were shifted by the value 2.6 eV.…”

Section: Resultsmentioning

confidence: 92%

Calculation of Ar photoelectron satellites in the hard-x-ray region

Yarzhemsky

Amusia

2016

Phys. Rev. A

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The intensities of photoelectron satellite lines, corresponding to double core hole (DCH) states of Ar 1s ionization by hard X-rays are calculated using the many-body-perturbation theory. Calculations support the interpretation of the most intense lines as the shake-up excitations 2p  4p. It is demonstrated that the intensities of the spectrum lines corresponding to 4s (and 3d) excited states in DCH field can be explained only taking into account the direct knock-up process 2p  3d along with shake-up process 1s  4s that accompanies 2p photoionization.

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Section: Resultsmentioning

confidence: 92%

Calculation of Ar photoelectron satellites in the hard-x-ray region

Yarzhemsky

Amusia

2016

Phys. Rev. A

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“…where R N is the statistical model radius of the nucleus, which can be expressed in terms of the atomic mass A, R N = 2.2677× 10 −5 A 1/3 [25]. In the standard Dirac-Fock-Slater method, which is the approach used by SZ, the electron-electron interaction includes the spherically averaged classical potential due to the bound electrons and a local approximation to the exchange interaction,…”

Section: Choice Of Local Central Potentialmentioning

confidence: 99%

“…Therefore, one only needs to solve the eigenvalue problem with a known potential. As is standard, we convert (5) into a Schrödinger-like equation by eliminating the small component and performing the transformation [25],…”

Section: Solution Of Dirac Equationsmentioning

confidence: 99%

The flexible atomic code

Gu¹

2008

Can. J. Phys.

1,214

850

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We describe a complete software package for the computation of various atomic data such as energy levels; radiative transition; collisional excitation; ionization by electron impact, photoionization, autoionization; and their inverse processes radiative recombination and dielectronic capture. The atomic theoretical background and numerical techniques associated with each process are discussed in detail. Sample applications and results are presented. Résumé :Nous décrivons un ensemble complet de programmes informatiques pour calculer diverses quantités atomiques, comme les niveaux d'énergie, les transitions radiatives, l'excitation et l'ionisation par collision électronique, la photoionisation, l'autoionisation et leurs mécanismes radiatifs inverses de recombinaison et de capture diélectronique. Nous repassons en détail les bases théoriques et les techniques informatiques associées à chaque processus atomique. Nous présentons des exemples d'utilisation avec leurs résultats.[Traduit par la Rédaction]

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“…Here we propose a phenomenological ion-electron potential with a quadratic behavior at short distances. A similar model is employed to describe the nuclear interaction in the well-known relativistic self-consistent field Hartree-Fock ATOM package [46,47] and the more recent and widely used FLEXIBLE ATOMIC code [48] for spectroscopic-quality calculations of atomic structure. As shown in Sec.…”

Section: A Regularized Potentialmentioning

confidence: 99%

Classical molecular dynamics simulations of hydrogen plasmas and development of an analytical statistical model for computational validity assessment

González-Herrero

Lara

et al. 2018

Phys. Rev. E

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Classical molecular dynamics simulations of hydrogen plasmas have been performed with an emphasis on the analysis of the equilibration process. The theoretical basis of the simulation model as well as numerically relevant aspects, such as the proper choice and definition of simulation units, are discussed in detail, thus proving a thorough implementation of the computer simulation technique. Because of the lack of experimental data, molecular dynamics simulations are often considered as idealized computational experiments for benchmarking of theoretical models. However, these simulations are certainly challenging and consequently a validation procedure is also demanded. In this work we develop an analytical statistical equilibrium model for computational validity assessment of plasma particle dynamics simulations. Remarkable agreement between model and molecular dynamics results including a classical treatment of the ionization-recombination mechanism is obtained for a wide range of plasma coupling parameter values. Furthermore, the analytical model provides guidance to securely terminate simulation runs once the equilibrium stage has been reached, which in turn gives confidence in the statistics that potentially may be extracted from time histories of simulated physical quantities.

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Two-program package to calculate the ground and excited state wave functions in the Hartree—Fock—Dirac approximation

Cited by 24 publications

References 19 publications

Calculation of Ar photoelectron satellites in the hard-x-ray region

Calculation of Ar photoelectron satellites in the hard-x-ray region

The flexible atomic code

Classical molecular dynamics simulations of hydrogen plasmas and development of an analytical statistical model for computational validity assessment

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