Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds

Abstract

The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit Hamiltonian, Huzinaga-type pseudopotential, shape-consistent Relativistic Effective Core Potential (RECP) and Generalized RECP are discussed. The nonvariational technique of the electronic structure restoration in atomic cores after the RECP calculation of a molecule is presented. The features of some approaches accounting for electron correlation, the configuration interaction and coupled cluster methods, are also described. The results of calculations on E113, E114, U and other heavy-atom systems are presented.

20 pages, REVTeX4 style, published in the journal Yadernaya Fizika (Physics of Atomic Nuclei), v.66, 2003

References in corpus (1)

• Calculation of $P_{a}nd$T_ odd effects in $"" sup 205_TIF including electron correlation

Cited by in corpus (2)

• Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds
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