Abstract
In this paper we discuss the application of quantum Monte Carlo (QMC) techniques to the electronic many-body problem as encountered in computational chemistry. The Fixed-Node Diffusion Monte Carlo (FN-DMC) algorithm -the most common QMC scheme for treating molecules- is presented. The impact of the fixed-node error is illustrated through numerical applications including the calculation of the electronic affinity of the chlorine atom, the dissociation barrier of the O4 molecule, and the binding energy of the dichromium molecule, Cr2. Although total energies calculated with FN-DMC are very accurate (more accurate than the best alternative methods available), it is emphasized that the error associated with approximate nodes can lead to important errors in the small differences of total energies, quantities which are particularly important in chemistry.
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