期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 176, 期 8, 页码 559-579出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2007.01.006
关键词
atomic structure; bound states; Breit-Pauli Hamiltonian; configuration interaction; complex atoms; correlation; g(J) values; hyperfine constants; isotope shift; LSJ wavefunctions; transition probabilities
An MCHF atomic-structure package is presented based on dynamic memory allocation, sparse matrix methods, and a recently developed angular library. It is meant for large-scale calculations in a basis of orthogonal orbitals for groups of LS terms of arbitrary parity. For Breit-Pauli calculations, all operators-spin-orbit, spin-other orbit, spin-spin, and orbit-orbit-may be included. For transition probabilities the orbitals of the initial and final state need not be orthogonal. A bi-orthogonal transformation is used for the evaluation of matrix elements in such cases. In addition to transition rates of all types, isotope shifts and hyperfine constants can be computed as well as g(j) factors.
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