Variational quantum Monte Carlo results for N₂, N₂⁺ and C₂^– utilising the four-dimensional density of Bright Wilson

ABSTRACT

Variational quantum Monte Carlo ground-state electron densities have first been obtained for N₂ at its equilibrium bond length, as well for the isoelectronic ions N and C at the same bond length. These have been used to calculate the electrostatic potentials at the nucleus for all three species. Using the Bright Wilson four-dimensional density, the ground-state energy has thus been reproduced. For N₂, also the Thomas–Fermi and the von Weizsäcker kinetic energies have been calculated.

KEYWORDS:

• Homonuclear diatomic molecules
• electron density
• quantum Monte Carlo
• inhomogeneous electron liquid

Acknowledgements

CA wishes to acknowledge financial support from the University of Pisa (Fondi di Ateneo and PRA_2016_46). NHM wishes to thank Professor Claudio Amovilli for inviting him to spend a period at the University of Pisa (I) and for most generous hospitality. NHM’s contribution to the present work was largely completed during this stay in Pisa and brought to final fruition at DIPC (San Sebastian, E).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the University of Pisa (Fondi di Ateneo and PRA_2016_46).