Kink-Based Path Integral Calculations of Atoms He-Ne
Chemical Physics
2009-11-07 v1 Computational Physics
Abstract
An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He-Ne. The method uses an adaptive scheme to virtually eliminate the sign difficulties. This is done by using a Monte Carlo scheme to identify states that contribute significantly to the canonical partition function and then include them in the wavefunctions to calculate the canonical averages. The calculations use the 6-31G basis set and obtain both precision and accuracy.
Cite
@article{arxiv.physics/0207057,
title = {Kink-Based Path Integral Calculations of Atoms He-Ne},
author = {Randall W. Hall},
journal= {arXiv preprint arXiv:physics/0207057},
year = {2009}
}
Comments
To appear in Chem. Phys. Lett