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The Journal of Chemical Physics

Quantum chemistry using the density matrix renormalization group

Alexander O. Mitrushenkov, G. Fano, F. Ortolani, Roberto Linguerri, Paolo Palmieri

Published Oct 15, 2001• 146 citations
Publisher

Abstract

A new implementation of the density matrix renormalization group is presented for ab initio quantum chemistry. Test computations have been performed of the dissociation energies of the diatomics Be2, N2, HF. A preliminary calculation on the Cr2 molecule provides a new variational upper bound to the ground state energy.
DOI
10.1063/1.1389475

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