Abstract
The electronic structure of medium-size molecular carbon is determined by a variety of methods, including density functional, quantum chemistry, and quantum Monte Carlo approaches. We demonstrate (i) significant differences between the mean-field methods in determining the minimum energy structure of a set of and isomers, and (ii) the crucial importance of an accurate account of electron correlation which enables us to predict, e.g., that of the available geometries for the relaxed graphite fragment (bowl) is lower in energy than either the ring or fullerene isomers.
- Received 23 May 1995
DOI:https://doi.org/10.1103/PhysRevLett.75.3870
©1995 American Physical Society