Pseudopotential for electronic structure calculations of uranium compounds
- Authors: Smirnov G.1,2, Stegailov V.1,3
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Affiliations:
- Joint Institute for High Temperatures of the Russian Academy of Sciences
- Moscow Institute of Physics and Technology
- National Research University Higher School of Economics
- Issue: Vol 38, No 5 (2017)
- Pages: 974-977
- Section: Article
- URL: https://journals.rcsi.science/1995-0802/article/view/200425
- DOI: https://doi.org/10.1134/S199508021705033X
- ID: 200425
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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.
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About the authors
G. Smirnov
Joint Institute for High Temperatures of the Russian Academy of Sciences; Moscow Institute of Physics and Technology
Author for correspondence.
Email: grsmirnov@gmail.com
Russian Federation, Moscow, 125412; Dolgoprudny, Moscow oblast, 141700
V. Stegailov
Joint Institute for High Temperatures of the Russian Academy of Sciences; National Research University Higher School of Economics
Email: grsmirnov@gmail.com
Russian Federation, Moscow, 125412; Moscow, 101000