On the acceleration of the convergence of singular operators in Gaussian basis sets.
Gaussian type wave functions do not reproduce the interparticle cusps which result in a slow convergence of the expectation values of the operators involved in calculations of the relativistic and QED energy corrections. Methods correcting this deficiency are the main topic discussed in this paper. Benchmark expectation values of the singular operators for several few-electron systems are presented.
Pachucki
Krzysztof
K
Institute of Theoretical Physics, Warsaw University, Hoza 69, 00-681 Warsaw, Poland. krp@fuw.edu.pl
Cencek
Wojciech
W
Komasa
Jacek
J