Kink-Based Path Integral Calculations of Atoms He-Ne

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.

To appear in Chem. Phys. Lett

References in corpus (1)

• An Adaptive, Kink-Based Approach to Path Integral Calculations

Cited by in corpus (2)

• Simulation of geometric and electronic degrees of freedom using a kink-based path integral formulation: application to molecular systems
• Sign learning kink-based (SiLK) quantum Monte Carlo for molecular systems