QMC Calculation of the Electronic Binding Energy in a C60 Molecule

Fei Lin; Jurij Smakov; Erik S. Sorensen; Catherine Kallin; A. John Berlinsky

doi:10.1103/physrevb.71.165436

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QMC Calculation of the Electronic Binding Energy in a C60 Molecule

Fei Lin·Jurij Smakov·Erik S. Sorensen·Catherine Kallin·A. John Berlinsky

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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.

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Fei Lin, Jurij Smakov, Erik S. Sorensen, Catherine Kallin, A. John Berlinsky. 2004-11-16. QMC Calculation of the Electronic Binding Energy in a C60 Molecule. https://doi.org/10.1103/physrevb.71.165436

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