TY - JOUR

T1 - Generalized relativistic effective core potentials for lanthanides

AU - Mosyagin, Nikolai S.

PY - 2017

Y1 - 2017

N2 - Generalized Relativistic Effective Core Potentials (GRECPs) for lanthanides have been constructed where the 28 innercore 1s22s22p63s23p63d10 electrons were excluded from the following GRECP calculations. Incorporation of Breit interactions in the GRECP operator has been illustrated on the example of the Sm atom. Atomic test calculations have demonstrated that the generated GRECPs allow one to carry out reliable calculations at the level of “chemical accuracy” (about 1 kcal/mol or 350 cm−1 for the transition energies). A review of the calculations on lanthanide compounds with the present and earlier generated GRECPs has been given.

AB - Generalized Relativistic Effective Core Potentials (GRECPs) for lanthanides have been constructed where the 28 innercore 1s22s22p63s23p63d10 electrons were excluded from the following GRECP calculations. Incorporation of Breit interactions in the GRECP operator has been illustrated on the example of the Sm atom. Atomic test calculations have demonstrated that the generated GRECPs allow one to carry out reliable calculations at the level of “chemical accuracy” (about 1 kcal/mol or 350 cm−1 for the transition energies). A review of the calculations on lanthanide compounds with the present and earlier generated GRECPs has been given.

KW - Accounting for Breit interactions

KW - Calculations of electronic structure and properties of lanthanide compounds

KW - Relativistic effective core potentials

KW - Relativistic effects

KW - Relativistic pseudopotentials

UR - http://www.scopus.com/inward/record.url?scp=85022072281&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:85022072281

VL - 20

SP - 111

EP - 132

JO - Nonlinear Phenomena in Complex Systems

JF - Nonlinear Phenomena in Complex Systems

SN - 1561-4085

IS - 2

ER -