Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group

TL;DR

This paper demonstrates how the density matrix renormalization group (DMRG) can be effectively used for ab initio quantum chemistry calculations, offering an alternative to traditional methods like configuration interaction and coupled cluster, with promising results for water molecule energies.

Contribution

It introduces the application of DMRG to quantum chemistry, showing its potential as a competitive alternative to established computational methods.

Findings

DMRG yields total energy results comparable to traditional methods.

Demonstrated on water molecule with standard basis sets.

Highlights DMRG's viability for quantum chemical calculations.

Abstract

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.