NDLI: Correlation effects in fullerene molecule

Content Provider	IEEE Xplore Digital Library
Author	Krivnov, V.Ya. Shamovsky, I.L.
Copyright Year	1994
Description	Author affiliation: Institute of Chemical Physics of RAS (Krivnov, V.Ya.)
Abstract	Summary form only given. The fullerene molecule is considered in a framework of Hubbard model. The variational Monte-Caplo (VMC) method is used to calculate expectation values. As a variational wave function we use multideterminant Gutzwiller function. The purpose of this work is to study electronic structure of neutral molecule and its ions for intermediate and strong correlation. It is shown that VMC calculations give ground state and pairing energies which are somewhat different from results obtained by the perturbation theory. For neutral molecule we study strong, coupling limit when Hubbard model is reduced to antiferromagnetic Heisenberg Hamiltonian (AFH). As it was known this model on truncated icosahedron has exotic magnetic ground state in classical approximation. We study ground state of AFH and propose new variational function giving ground state energy which is considerably lower than classical value. We calculate, spin correlation function and establish spin structure of this state.
Starting Page	188
Ending Page	188
File Size	83452
Page Count	1
File Format	PDF
DOI	10.1109/STSM.1994.834992
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	1994-07-24
Publisher Place	Korea
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Stationary state Antiferromagnetic materials Wave functions Chemicals Physics
Content Type	Text
Resource Type	Article

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