Ab initio computation of forces and molecular spectroscopic constants using plane waves based auxiliary field Monte Carlo with application to N-2

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Correlated sampling within the shifted contour auxiliary field Monte Carlo method, implemented using plane waves and pseudopotentials, allows computation of electronic forces on nuclei, potential energy differences, geometric and vibrotational spectroscopic constants. This is exemplified on the N2 molecule, where it is demonstrated that it is possible to accurately compute forces, dissociation energies, bond length parameters, and harmonic frequencies.



Last updated on 01/05/2019