343 research outputs found
The nonrelativistic limit of Dirac-Fock codes: the role of Brillouin configurations
We solve a long standing problem with relativistic calculations done with the
widely used Multi-Configuration Dirac-Fock Method (MCDF). We show, using
Relativistic Many-Body Perturbation Theory (RMBPT), how even for relatively
high-, relaxation or correlation causes the non-relativistic limit of states
of different total angular momentum but identical orbital angular momentum to
have different energies. We show that only large scale calculations that
include all single excitations, even those obeying the Brillouin's theorem have
the correct limit. We reproduce very accurately recent high-precision
measurements in F-like Ar, and turn then into precise test of QED. We obtain
the correct non-relativistic limit not only for fine structure but also for
level energies and show that RMBPT calculations are not immune to this problem.Comment: AUgust 9th, 2004 Second version Nov. 18th, 200
Relativistic correlation correction to the binding energies of the ground configuration of Beryllium-like, Neon-like, Magnesium-like and Argon-like ions
Total electronic correlation correction to the binding energies of the
isoelectronic series of Beryllium, Neon, Magnesium and Argon, are calculated in
the framework of relativistic multiconfiguration Dirac-Fock method. Convergence
of the correlation energies is studied as the active set of orbitals is
increased. The Breit interaction is treated fully self-consistently. The final
results can be used in the accurately determination of atomic masses from
highly charged ions data obtained in Penning-trap experiments.Comment: version soumise 3/08/200
Could you have said no ? A mixed-methods investigation of consent to HIV tests in four African countries
Introduction: Although most studies report high frequencies of consent to HIV tests, critics argue that clients are subject to pressure, that acceptors later indicate they could not have refused, and that provider-initiated HIV testing raises serious ethical issues. We examine the meaning of consent and why clients think they could not have refused. Methods: Clients in Burkina Faso, Kenya, Malawi and Uganda were asked about consenting to HIV tests, whether they thought they could have refused and why. Textual responses were analyzed using qualitative and statistical methods. Results: Among 926 respondents, 77% reported they could not have said no, but in fact, 60% actively consented to test, 24% had no objection and only 7% tested without consent. There were few significant associations between categories of consent and their covariates. Conclusions: Retrospectively asking clients if they could have refused to test for HIV overestimates coercion. Triangulating qualitative and quantitative data suggests a considerable degree of agency
Relativistic calculations of pionic and kaonic atoms hyperfine structure
We present the relativistic calculation of the hyperfine structure in pionic
and kaonic atoms. A perturbation method has been applied to the Klein-Gordon
equation to take into account the relativistic corrections. The perturbation
operator has been obtained \textit{via} a multipole expansion of the nuclear
electromagnetic potential. The hyperfine structure of pionic and kaonic atoms
provide an additional term in the quantum electrodynamics calculation of the
energy transition of these systems. Such a correction is required for a recent
measurement of the pion mass
Exploring Biorthonormal Transformations of Pair-Correlation Functions in Atomic Structure Variational Calculations
Multiconfiguration expansions frequently target valence correlation and
correlation between valence electrons and the outermost core electrons.
Correlation within the core is often neglected. A large orbital basis is needed
to saturate both the valence and core-valence correlation effects. This in turn
leads to huge numbers of CSFs, many of which are unimportant. To avoid the
problems inherent to the use of a single common orthonormal orbital basis for
all correlation effects in the MCHF method, we propose to optimize independent
MCHF pair-correlation functions (PCFs), bringing their own orthonormal
one-electron basis. Each PCF is generated by allowing single- and double-
excitations from a multireference (MR) function. This computational scheme has
the advantage of using targeted and optimally localized orbital sets for each
PCF. These pair-correlation functions are coupled together and with each
component of the MR space through a low dimension generalized eigenvalue
problem. Nonorthogonal orbital sets being involved, the interaction and overlap
matrices are built using biorthonormal transformation of the coupled basis sets
followed by a counter-transformation of the PCF expansions.
Applied to the ground state of beryllium, the new method gives total energies
that are lower than the ones from traditional CAS-MCHF calculations using large
orbital active sets. It is fair to say that we now have the possibility to
account for, in a balanced way, correlation deep down in the atomic core in
variational calculations
Women's views on consent, counseling and confidentiality in PMTCT: a mixed-methods study in four African countries
Tensorial form and matrix elements of the relativistic nuclear recoil operator
Within the lowest-order relativistic approximation () and to
first order in , the tensorial form of the relativistic corrections of
the nuclear recoil Hamiltonian is derived, opening interesting perspectives for
calculating isotope shifts in the multiconfiguration Dirac-Hartree-Fock
framework. Their calculation is illustrated for selected Li-, B- and C-like
ions. The present work underlines the fact that the relativistic corrections to
the nuclear recoil are definitively necessary for getting reliable isotope
shift values.Comment: 22 pages, no figures, submitted to J. Phys.
Relativistic transition wavelenghts and probabilities for spectral lines of Ne II
Transition wavelengths and probabilities for several 2p4 3p - 2p4 3s and 2p4
3d - 2p4 3p lines in fuorine-like neon ion (NeII) have been calculated within
the multiconfiguration Dirac-Fock (MCDF) method with quantum electrodynamics
(QED) corrections. The results are compared with all existing experimental and
theoretical data
Magnetic state of plutonium ion in metallic Pu and its compounds
By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and
electronic structure have been investigated for plutonium in \delta and \alpha
phases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. For
metallic plutonium in both phases in agreement with experiment a nonmagnetic
ground state was found with Pu ions in f^6 configuration with zero values of
spin, orbital, and total moments. This result is determined by a strong
spin-orbit coupling in 5f shell that gives in LDA calculation a pronounced
splitting of 5f states on f^{5/2} and f^{7/2} subbands. A Fermi level is in a
pseudogap between them, so that f^{5/2} subshell is already nearly completely
filled with six electrons before Coulomb correlation effects were taken into
account. The competition between spin-orbit coupling and exchange (Hund)
interaction (favoring magnetic ground state) in 5f shell is so delicately
balanced, that a small increase (less than 15%) of exchange interaction
parameter value from J_H=0.48eV obtained in constrain LDA calculation would
result in a magnetic ground state with nonzero spin and orbital moment values.
For Pu compounds investigated in the present work, predominantly f^6
configuration with nonzero magnetic moments was found in PuCoGa5, PuSi2, and
PuTe, while PuN, PuRh2, and PuSb have f^5 configuration with sizeable magnetic
moment values. Whereas pure jj coupling scheme was found to be valid for
metallic plutonium, intermediate coupling scheme is needed to describe 5f shell
in Pu compounds. The results of our calculations show that both spin-orbit
coupling and exchange interaction terms in the Hamiltonian must be treated in a
general matrix form for Pu and its compounds.Comment: 20 pages, LaTeX; changed discussion on reference pape
Relativistic K shell decay rates and fluorescence yields for Zn, Cd and Hg
In this work we use the multiconfiguration Dirac-Fock method to calculate the
transition probabilities for all possible decay channels, radiative and
radiationless, of a K shell vacancy in Zn, Cd and Hg atoms. The obtained
transition probabilities are then used to calculate the corresponding
fluorescence yields which are compared to existing theoretical, semi-empirical
and experimental results
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