We reproduce the binding energy curve of a prototypical van derWaals 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.
Diffusion quantum monte carlo study of argon dimer
Silvestrelli P. L.;Ambrosetti A.
2021
Abstract
We reproduce the binding energy curve of a prototypical van derWaals 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.
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