Path Integral Monte Carlo Simulation of an Electron Pair in a Cavity, Paramagnetic Susceptibility and Other Canonical Properties

Abstract

The PIMC method is used to simulate an electron pair located in a spherical cavity in equilibrium with a thermal bath over a wide temperature range. Permutational symmetry, electron spin and interelectron Coulomb interaction are accounted for explicity. Spin “pairing” at low temperatures results in a fall in paramagnetic susceptibility in qualitative accordance with the experimental data for electrides. The method proves to be promising in solving various quantum statistical many electron problems.

Key Words:

• Path Integral
• Monte Carlo
• permutational symmetry
• spin
• magnetic susceptibility