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.
Keywords
Cite
@article{arxiv.physics/0209035,
title = {Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds},
author = {A. V. Titov and N. S. Mosyagin and T. A. Isaev and A. N. Petrov},
journal= {arXiv preprint arXiv:physics/0209035},
year = {2009}
}
Comments
20 pages, REVTeX4 style, published in the journal Yadernaya Fizika (Physics of Atomic Nuclei), v.66, 2003