Compact and accurate variational wave functions of three-electron atomic systems constructed from semi-exponential radial basis functions
Abstract
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has a substantially greater potential for accurate variational computations of bound states in three-electron atomic systems than it was originally anticipated. In particular, the 40-term Larson's wave function improved with the use of semi-exponential radial basis functions now produces the total energy \linebreak -7.47805413551 for the ground state in the Li atom (only one spin function was used in these calculations). This variational energy is very close to the exact ground state energy of the Li atom and it substantially lower than the total energy obtained with the original Larson's 40-term wave function (-7.477944869 ).
Keywords
Cite
@article{arxiv.1008.0089,
title = {Compact and accurate variational wave functions of three-electron atomic systems constructed from semi-exponential radial basis functions},
author = {Alexei M Frolov},
journal= {arXiv preprint arXiv:1008.0089},
year = {2011}
}