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Quantum Monte Carlo calculation of the electronic binding energy in a C 60 molecule

Quantum Monte Carlo calculation of the electronic binding energy in a C 60 molecule Electronic energies are calculated for a Hubbard model on the C 60 molecule using projector quantum Monte Carlo (QMC) methods. The calculations are performed to an 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 the 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, it has a slightly higher energy than the state with electrons on two separate molecules, so that the pair is unbound. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Quantum Monte Carlo calculation of the electronic binding energy in a C 60 molecule

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Publisher
American Physical Society (APS)
Copyright
Copyright © 2005 The American Physical Society
ISSN
1550-235X
DOI
10.1103/PhysRevB.71.165436
Publisher site
See Article on Publisher Site

Abstract

Electronic energies are calculated for a Hubbard model on the C 60 molecule using projector quantum Monte Carlo (QMC) methods. The calculations are performed to an 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 the 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, it has a slightly higher energy than the state with electrons on two separate molecules, so that the pair is unbound.

Journal

Physical Review B – American Physical Society (APS)

Published: Apr 15, 2005

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