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Varsano D, Barborini M, Guidoni L. Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities. J Chem Phys. 2014;140(5):054102doi: 10.1063/1.4863213.
Varsano, D., Barborini, M., & Guidoni, L. (2014). Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities. The Journal of chemical physics, 140(5), 054102. https://doi.org/10.1063/1.4863213
Varsano, Daniele, et al. "Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities." The Journal of chemical physics vol. 140,5 (2014): 054102. doi: https://doi.org/10.1063/1.4863213
Varsano D, Barborini M, Guidoni L. Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities. J Chem Phys. 2014 Feb 07;140(5):054102. doi: 10.1063/1.4863213. PMID: 24511917.
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J Chem Phys. 2014 Feb 07;140(5):054102. doi: 10.1063/1.4863213.

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities.

The Journal of chemical physics

Daniele Varsano, Matteo Barborini, Leonardo Guidoni

Affiliations

  1. Dipartimento di Fisica, Sapienza-Università di Roma, P.le Aldo Moro 5, 00185 Roma, Italy.
  2. Dipartimento di ingegneria e scienze dell'informazione e matematica, Università degli studi dell'Aquila, Via Vetoio, Coppito, 67100 L'Aquila, Italy.
  3. Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila, Via Vetoio, Coppito, 67100 L'Aquila, Italy.

PMID: 24511917 DOI: 10.1063/1.4863213

Abstract

In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H2, Be2, H2O, and C2H4). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory.

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