Large-scale accurate structure calculations for open-shell atoms and ions

被引:98
|
作者
Fritzsche, S [1 ]
机构
[1] Univ Kassel, Fachbereich Phys, D-34132 Kassel, Germany
关键词
D O I
10.1238/Physica.Topical.100a00037
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Recent progress and developments in the field of atomic structure theory are reviewed. To obtain reliable results also for open-shell atoms and ions, large-scale computations are required and are typically carried out in the framework of the configuration interaction or multiconfiguration Hartree-Dirac-Fock methods which help include relativistic. correlation and rearrangement effects of the electron density consistently. The success of such computations, however. depends not only on the shell structure of the atoms but to a large extent. also on the capabilities and the flexible use of the tools which are available. With the R-AT1P package we now provide a program environment which supports, apart from systematic investigations on open s- and p-shell configurations, also case studies on open d- or f-shell elements which will be put special emphasize on in this contribution. But, although. I will need to refer for most details to the original literature, the future and prospects of large-scale atomic calculations for complex shell structures will be summarized below.
引用
收藏
页码:37 / 46
页数:10
相关论文
共 50 条
  • [1] Isotope shift calculations for open-shell atoms and ions: an extension to the RATIP program
    Fritzsche, S.
    Dong, C. Z.
    Koike, F.
    LASER 2009: RECENT ACHIEVEMENTS AND FUTURE PROSPECTS, 2010, : 25 - 34
  • [2] Isotope shift calculations for open-shell atoms and ions: an extension to the RATIP program
    S. Fritzsche
    C. Z. Dong
    F. Koike
    Hyperfine Interactions, 2010, 196 : 25 - 34
  • [3] Isotope shift calculations for open-shell atoms and ions: an extension to the RATIP program
    Fritzsche, S.
    Dong, C. Z.
    Koike, F.
    HYPERFINE INTERACTIONS, 2010, 196 (1-3): : 25 - 34
  • [4] RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR OPEN-SHELL ATOMS
    ILYABAEV, E
    KALDOR, U
    PHYSICAL REVIEW A, 1993, 47 (01): : 137 - 142
  • [5] Theoretical Auger and photoionization studies for open-shell atoms and ions
    Fritzsche, S
    Aksela, H
    Dong, CZ
    Heinäsmäki, S
    Sienkiewicz, JE
    NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2003, 205 : 93 - 98
  • [6] RATIP - a toolbox for studying the properties of open-shell atoms and ions
    Fritzsche, S
    JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2001, 114 : 1155 - 1164
  • [7] Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene
    Hu, Han-Shi
    Bhaskaran-Nair, Kiran
    Apra, Edoardo
    Govind, Niranjan
    Kowalski, Karol
    JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (39): : 9087 - 9093
  • [8] Structure of exotic nuclei by large-scale shell model calculations
    Utsuno, Yutaka
    Otsuka, Takaharu
    Mizusaki, Takahiro
    Honma, Michio
    NUCLEAR PHYSICS TRENDS, 2006, 865 : 101 - +
  • [9] CASSCF linear response calculations for large open-shell molecules
    Helmich-Paris, Benjamin
    JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (17):
  • [10] Shell structure and correlation studied by large-scale shell-model calculations
    Utsuno, Y
    Otsuka, T
    Honma, M
    Mizusaki, T
    Shimizu, N
    RECENT ACHIEVEMENTS AND PERSPECTIVES IN NUCLEAR PHYSICS, 2005, : 19 - 28