DFT + U simulation of the X-ray absorption near-edge structure of bulk UO2 and PuO2

Published: 3 May 2023| Version 1 | DOI: 10.17632/v2x87s8sy9.1
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Description

Input files for typical calculations in WIEN2k for this work, UO2 and PuO2 unitcell, UO2 and PuO2 supercell for U/Pu LIII edge and O K edge simulations.

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Institutions

The University of Manchester The University of Manchester I3 Limited

Categories

Computational Chemistry

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