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Diffusion quantum Monte Carlo study of argon dimer

We reproduce the binding energy curve of a prototypical van der Waals system, namely the Ar dimer, by a fixed node-diffusion quantum Monte Carlo approach. The results, in good agreement with the experimental values and the best reference potential-energy curve, are compared with those obtained by density functional theory (DFT) using different local, semilocal, and van der Waals-corrected functionals. A differential-density analysis is also reported, which describes how the electron density redistributes as a consequence of the interaction between the Ar atoms and highlights significant differences among the different approaches and possible shortcomings of DFT methods in accurately describing the electron density distribution.