Accueil du site > Equipes de recherche > Métrologie des systèmes simples et tests fondamentaux
A powerful tool for atomic structure calculation
MDFGME
a general purpose Multiconfiguration Dirac-Foc program
par - 31 mai 2009
Authors : Jean-Paul Desclaux, P. Indelicato
mdgme is a general multiconfiguration Dirac-Fock code that evolved from Ref. 1 that can be used to evaluate level energies, including correlation and first and second order quantum electrodynamics corrections, including screening 2,3, and a large variety of one and two-body operators mean values.
The main properties of the 2005 code version, available from the web are the following :
Can accommodate arbitrary number of open-shells (within your computer memory and disk space) 4
Perturbative 5,6 or Self-consistent Breit interaction inclusion.
Automatic single and double excitation generation, with Brillouin theorem option
Full JJ⇒LSJ recoupling
Full self- consistent treatment of Uehling vac.pol.
First and Second order QED corrections whenever known
Full projection operator included to eliminate negative energy continuum 7
Large variety of numerical methods to help convergence in difficult cases
Super-heavy elements 8, 9
Can evaluate electronic atoms with exotic particles attached (muons, pions, antiproton 10, 11, kaon 12, sigma 13)
Operators that can be evaluated are the following (including Breit or vacuum polarization contribution, by evaluating wavefunction self-consistently with these contributions) :
— Landé g-j factors 9, 14
— Diagonal and non-diagonal hyperfine matrix elements 15 (including Bohr-Weisskopf effect)
— parity violation 16-18
— Auger and photoinisation cross sections (in the frozen orbitals of the initial state),
— All multipole radiative transition rates, with non-orthogonal initial and final states 19
— Stark matrix elements
— Electronic excitation cross sections at the born approximation
— Scalar product with full relaxation of two wavefunctions
— Shake-off probability
— Magnetic part of the anomalous magnetic moment contribution to antiprotonic atoms 10, 11
>The 2005 version is available from the web, upon registration.
New developments :
The 2008 version has many new features, mostly in an experimental stage :
Full relaxation can now be included in the Auger and photoionization cross section
EDM matrix elements
Two-photon transition rates for one-electron atoms 20, including case with resonant intermediate states
Angular momentum of exotic particles and of the electronic part of the atom can be independently specified
For the evaluation of the Bohr-Weiskopf effect, the magnetic moment distribution of the nucleus can be specified independently of the charge distribution
Automatic generation of triple excitations
References
1 J. P. Desclaux, Computer Physics Communications 9, 31 (1975).
2 P. Indelicato, O. Gorceix, and J. P. Desclaux, Journal of Physics B : Atomic, Molecular and Optical Physics 20, 651 (1987).
3 P. Indelicato and J. P. Desclaux, Physical Review A 42, 5139 (1990).
4 N. Bessis, G. Bessis, and J.-P. Desclaux, Journal De Physique 31, C4 (1970).
5 O. Gorceix, P. Indelicato, and J. P. Desclaux, Journal of Physics B : Atomic, Molecular and Optical Physics 20, 639 (1987).
6 O. Gorceix and P. Indelicato, Physical Review A 37, 1087 (1988).
7 P. Indelicato, Physical Review A 51, 1132 (1995).
8 P. Indelicato, Journal of Physics B : Atomic, Molecular and Optical Physics 19, 1719 (1986).
9 P. Indelicato, J. P. Santos, S. Boucard, and J.-P. Desclaux, European Physical Journal D 45, 155 (2007).
10 D. Gotta, et al., Nuclear Physics A 660, 283 (1999).
11 D. Gotta, K. Rashid, B. Fricke, P. Indelicato, and L. M. Simons, The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 47, 11 (2008).
12 J. P. Santos, F. Parente, S. Boucard, and P. Indelicato, Hyperfine Interaction 146, 325 (2003).
13 J. P. Santos, F. Parente, S. Boucard, P. Indelicato, and J. P. Desclaux, Physical Review A 71, 032501 (2005).
14 P. Indelicato, A. M. Mårtensson-Pendrill, W. Quint, and J. P. Desclaux, Hyperfine Interaction 146-147, 127 (2003).
15 P. Indelicato, F. Parente, and R. Marrus, Physical Review A 40, 3505 (1989).
16 A. Schäfer, G. Soff, P. Indelicato, B. Müller, and W. Greiner, Physical Review A 40, 7362 (1989).
17 M. Maul, A. Schäfer, W. Greiner, and P. Indelicato, Physical Review A 53, 3915 (1996).
18 M. Maul, A. Schäfer, and P. Indelicato, Journal of Physics B : Atomic, Molecular and Optical Physics 31, 2725 (1998).
19 P. Indelicato, Physical Review Letters 77, 3323 (1996).
20 J. P. Santos, F. Parente, and P. Indelicato, European Physical Journal D 3, 43 (1998).
