Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group

Details Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group

1998-08-11

arxiv.org/abs/cond-mat/9808118v1

Physics

Condensed Matter

Four pages, three encapsulated figures

Scientific paper

10.1063/1.478295

In this paper we describe how the density matrix renormalization group (DMRG) can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster approaches. As a demonstration of the potential of this approach, we present results for the H$_2$O molecule in a standard gaussian basis. Results for the total energy of the system compare favorably with the best traditional quantum chemical methods.

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