Orbital Correlation and Ordering in the DMRG

Claire Ralph, Cornell University

Photo of Claire Ralph

The Density Matrix Renormalization Group (DMRG) method has shown to be a powerful method as applied to quantum chemistry, but still many questions remain unanswered when one considers applications to molecules. DMRG was developed to treat one dimensional systems with primarily local interactions; however, a problem arises of how to represent and map a higher dimensional system to the 1D lattice structure inherent to the current algorithm. We study various measures of correlation and mapping techniques. We compare our ordering of orbitals to those previously proposed, such as band width minimization of the one-electron integral matrix.

Abstract Author(s): Claire Ralph and Garnet Chan