Kink-Based Path Integral Calculations of Atoms He-Ne

Details Kink-Based Path Integral Calculations of Atoms He-Ne Kink-Based Path Integral Calculations of Atoms He-Ne

2002-07-15

arxiv.org/abs/physics/0207057v1

Physics

Chemical Physics

To appear in Chem. Phys. Lett

Scientific paper

10.1016/S0009-2614(02)01115-6

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.

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