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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
Article
  • 62 Downloads

Abstract

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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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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