1996/05/21 by Bhargavi Srinivasan, Srinivasan, Bhargavi, S. Ramasesha +3
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Condensed Matter (cond-mat) #FOS: Physical sciences #Fullerene Chemistry and Applications #Nuclear physics research studies #cond-mat
paper · pdf · doi:10.48550/arxiv.cond-mat/9605136
36 pages, 9 figures available on request, to appear in Phys. Rev. B
arxiv created 1996/05/21 · openalex publication_date 1996/05/21 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We develop a new \it symmetrized version of the Projector Quantum Monte Carlo (SPQMC) method which preserves the symmetries of the system by simultaneously sampling all symmetry related Ising configurations at each MC step and use it to study the effect of electron correlations on a single C60 molecule and its structural motifs, within the Hubbard model. The SPQMC method allows more accurate estimates of correlation functions as seen from calculations on small systems. We study the ground state properties of a single fullerene molecule, with and without bond alternation. We construct projections of the bond orders and spin-spin correlation functions on the space of irreducible representations of the icosahedral point group. These projections, analogous to the structure factors of translationally invariant systems, give the amplitudes for distortions which transform as the irreducible representations of the point group. The amplitude for the Hg distortion is the largest while the spin structure has large weights in the T2g and Gu representations.