Novel Methods for Electronic Structure Calculations.


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Marc Segovia

Oscar N. Ventura

CCBG, DETEMA, Facultad de Química, Universidad de la Republica, Montevideo, Uruguay;


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A quantum monte carlo study of NaK molecule

Photoasocitation or magnetoasociation allows alkaline dimers formation at very low temperatures. Thanks for their dipole moment, those molecules can be applied in quantum computing or sensors.
In this work we model NaK system [1-3], in ground state with a many-body wavefunction, like ones used in Quantum Monte Carlo.In detail we explore potential energy curves, dissociation energy, and dipole moment.
Using Diffusion Quantum Monte Carlo[4], starting with gaussian wavefunction p VQZ/ANO whose are improve via Variational Quantum Monte Carlo, including a Jastrow factor (2,3-body), backflow transformation, to correct fixed nodes approximation. Atoms are represented with BFD pseudopotentials [5].
Our results are in good concordance with experimental or theoretical data avaliable. In example dissociation energy experimental is 0.024, meanwhile simulation gives values like 0.022(1) in Jastrow level single configuration using HF/B3LYP/PBE, 0.023(1) including many configurations using CISD, and 0.026(1) using Backflow correction on HF .

We thank financial aid from Pedeciba, CSIC and ANII

[1] Crozet P.; Martin F.; et al J. Phys. B: At. Mol. Opt. Phys. 2000,2753-2762
[2] Gerdes A.; Hobein M.; et al , Eur. Phys. J. D, 2008, 49, 67-73
[3] Zemke W.T.; Byrd J.N.; et al, J. Chem. Phys, 2010, 132, 244305(1-5)
[4] Needs R.J., Towler M.D., Drummond N.D., López Ríos P., J. Phys:Cond. Matt. 2010, 22, 023201-023215
[5] Burkatzi, M.; Filippi, C.;Dolg, M., J. Chem. Phys. ,2007,126,234105