Pseudopotential for electronic structure calculations of uranium compounds
| Autor: | Grigory S. Smirnov, Vladimir V. Stegailov |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Work (thermodynamics)
General Mathematics chemistry.chemical_element 02 engineering and technology Electron Electronic structure Uranium 021001 nanoscience & nanotechnology 01 natural sciences Complex materials Pseudopotential chemistry Ab initio quantum chemistry methods Quantum mechanics 0103 physical sciences Density functional theory 010306 general physics 0210 nano-technology Mathematics |
| Zdroj: | Lobachevskii Journal of Mathematics. 38:974-977 |
| ISSN: | 1818-9962 1995-0802 |
| DOI: | 10.1134/s199508021705033x |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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