QMC Calculation of the Electronic Binding Energy in a C60 Molecule

Abstract

Electronic energies are calculated for a Hubbard model on the $C_{60}$ molecule using projector quantum Monte Carlo (QMC). Calculations are performed to accuracy high enough to determine the pair binding energy for two electrons added to neutral $C_{60}$. The method itself is checked against a variety of other quantum Monte Carlo methods as well as exact diagonalization for smaller molecules. The conclusion is that the ground state with two extra electrons on one $C_{60}$ molecule is a triplet and, over the range of parameters where QMC is reliable, has a slightly higher energy than the state with electrons on two separate molecules, so that the pair is unbound.