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Search results for: dirac-fock

Search results for: dirac-fock

  • The finite-volume Dirac-Hartree-Fock method for confined relativistic many-electron systems.

    Publication

    - Year 2004

    Rozpatrzono relatywistyczny układ N-elektronowy ograniczony w skończonej objętośći V. Ograniczenie modelowano za pomocą warunku brzegowego narzuconego na funkcję falową układu na brzegu hiperobjętości VN. Stosując przybliżenie elektronów niezależnych, z zasady wariacyjnej dla energii wyprowadzono układ równań Diraca-Hartree-Focka oraz warunki narzucone na rozwiązania tego układu na brzegu V.

  • Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation

    Publication

    - PHYSICAL REVIEW A - Year 2019

    The multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...

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  • Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms

    Open Research Data
    open access

    The dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...

  • Elastic scattering of electrons by water: An ab initio study

    Publication
    • F. Triggiani
    • T. Morresi
    • S. Taioli
    • S. Simonucci

    - Frontiers in Materials - Year 2023

    In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...

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  • Site-selective magnetic order of neptunium inNp2Ni17

    Publication
    • A. Hen
    • N. Magnani
    • J. Griveau
    • R. Eloirdi
    • E. Colineau
    • J. Sanchez
    • I. Halevy
    • A. Kozub
    • A. Shick
    • I. Orion
    • R. Caciuffo

    - PHYSICAL REVIEW B - Year 2015

    We present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...

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