Lobachevskii Journal of Mathematics

, Volume 38, Issue 5, pp 974–977 | Cite as

Pseudopotential for electronic structure calculations of uranium compounds

  • G. SmirnovEmail author
  • V. Stegailov


The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker–Teter–Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.

Keywords and phrases

DFT pseudopotential uranium 


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  1. 1.
    K. Lejaeghere et al., “Reproducibility in density functional theory calculations of solids,” Science 351 (6280), aad3000 (2016).CrossRefGoogle Scholar
  2. 2.
    H. Hellmann, “A new approximation method in the problem of many electrons,” J. Chem. Phys. 3, 61 (1935).CrossRefGoogle Scholar
  3. 3.
    V. Heine and I. Abarenkov, “A new method for the electronic structure of metals,” Philos. Mag. 9, 451–465 (1964).CrossRefGoogle Scholar
  4. 4.
    N. S. Mosyagin, A. V. Zaitsevskii, L. V. Skripnikov, and A. V. Titov, “Generalized relativistic effective core potentials for actinides,” Int. J. Quantum Chem. 116, 301–315 (2016).CrossRefGoogle Scholar
  5. 5.
    G. Kresse and J. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B 59, 1758–1775 (1999).CrossRefGoogle Scholar
  6. 6.
    D. E. Smirnova, S. V. Starikov, and V. V. Stegailov, “Interatomic potential for uranium in a wide range of pressures and temperatures,” J. Phys.: Condens.Matter 24, 015702 (2012).Google Scholar
  7. 7.
    S. Goedecker, M. Teter, and J. Hutter, “Separable dual-space Gaussian pseudopotentials,” Phys. Rev. B 54, 1703–1710 (1996).CrossRefGoogle Scholar
  8. 8.
    C. Hartwigsen, S. Goedecker, and J. Hutter, “Relativistic separable dual-space Gaussian pseudopotentials from H to Rn,” Phys. Rev. B 58, 3641–3662 (1998).CrossRefGoogle Scholar
  9. 9.
    J. Rabone and M. Krack, “A procedure for bypassing metastable states in local basis setDFT+U calculations and its application to uranium dioxide surfaces,” Comput.Mater. Sci. 71, 157–164 (2013).CrossRefGoogle Scholar
  10. 10.
    G. A. Shamov, G. Schreckenbach, and T. N. Vo, “A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of Uranium(IV), (V) and (VI),” Chem.–Eur. J. 13, 4932–4947 (2007).CrossRefGoogle Scholar
  11. 11.
    G. Beridze and P. Kowalski, “Benchmarking the DFT+Umethod for thermochemical calculations of uranium molecular compounds and solids,” J. Phys. Chem. A 118, 11797–11810 (2014).CrossRefGoogle Scholar
  12. 12.
    A. V. Zaitsevskii, “Molecular anions of uranium fluorides and oxides: First principle based relativistic calculations,” Radiochemistry 55, 353–356 (2013).CrossRefGoogle Scholar
  13. 13.
    B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, “First principles calculations of the structure and elastic constants of α, β and γ uranium,” J. Nucl.Mater. 433, 143–151 (2013).CrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2017

Authors and Affiliations

  1. 1.Joint Institute for High Temperatures of the Russian Academy of SciencesMoscowRussia
  2. 2.Moscow Institute of Physics and TechnologyDolgoprudny, Moscow oblastRussia
  3. 3.National Research University Higher School of EconomicsMoscowRussia

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