relativistic electronic structure calculations for molecules and clusters
kintech lab
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 superheavy elements 
 rpp basis sets 
relativistic intermediate hamiltonians
transition property calculations
petersburg nuclear physics institute
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The research project aims to develop, implement and apply new tools for relativistic calculations on excited electronic states and electronic transition properties for molecules containing heavy-element atoms and low-lying states of superheavy-element (transactinide) compounds within the spin-dependent core pseudopotential model

We would like to achieve at
  • adequate description of the interplay of relativistic effects (including magnetic interactions, possibly huge) and electron correlations,
  • (at least approximate) size extensivity,
  • applicability to wide area of molecular geometries (including avoided crossing regions),
  • possibility to go beyond the adiabatic approximation.

  • General approaches employed:
  • the relativity is incorporated through shape-consistent spin-dependent core pseudopotentials,
  • the valence many-electron problem for excited states is solved via constructing a quasirelativistic state-selective effective Hamiltonian, employing the many-body multipartitioning perturbation theory (MPPT; Zaitsevskii and Malrieu 1997), exploiting the advantages of the non-relativistic symmetry as far as possible; transition properties are evaluated by means of the perturbative construction of transition density matrices
  • two-component density functional theory and combined ab initio many-body / DFT schemes are used to explore the ground states of heavy and superheavy element compounds
  • Applications:
  • excited states of heteronuclear alkali diatomics  (Pazyuk et al. 1999, Ferber et al. 2000, Zaitsevskii et al. 2005, Klincare et al. 2007)
  • radiative lifetimes of excited states and absorption intensities in I-containing molecules (Zaitsevskii et al. 1999 , Zaitsevskii et al. 2000, Zaitsevskii and Teichteil 2002, Adamson et al. 2007a, 2007b, Astapenko et al. 2007, Adamson et al. 2010)
  • radiative properties of small molecules of other heavy elements (Te2, Zaitsevskii et al. 2001; AuH and Au2, Itkin and Zaitsevskii 2002, 2003, Au3, Rusakov and Zaitsevskii 2008)
  • evaluation of rotational and magnetic couplings between relativistic adiabatic electronic states (Zaitsevskii et al. 2002)
  • relativistic pseudopotential / two-component DFT calculations on ground states of heavy transition metal compounds (Avdei et al. 2006) and clusters (Rusakov et al. 2007), E112 (eka-Hg) and E114 (eka-lead) containing systems (Zaitsevskii et al. 2006, Rykova et al. 2006, Petrov et al. 2009, Zaitsevskii et al. 2009, Zaitsevskii et al. 2010 a, b)

  •  

    The project is partially supported by the Russian Foundation for Basic Researches under the Grants no 09-03-00655-a and 09-03-12255-ofi-m



    mail toAddress for correspondence: zaitsevskii@kintechlab.com

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