Chemical Physics Letters, Vol.362, No.5-6, 549-553, 2002
Kink-based path integral calculations of atoms He-Ne
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. (C) 2002 Elsevier Science B.V. All rights reserved.