Editorial: Fragment-based electronic structure methods for solids

Frontiers in Chemistry

Chemistry

Oleksandr Loboda¹  Peter Strizhak²  Ctirad Cervinka³  Robert W. Góra⁴ 

[1] AC2T research GmbH, Wiener Neustadt, Austria;L.V. Pysarzhevskii Institute of Physical Chemistry, National Academy of Science of Ukraine, Kyiv, Ukraine;University of Chemistry and Technology, Prague, Czechia;Wrocław University of Science and Technology, Wrocław, Poland;

关键词: DFT;    GIPAW;    NMR;    fragment approach;    embedding models;    molecular crystals;    ionic solids;   

DOI  :  10.3389/fchem.2023.1165201

 received in 2023-02-13, accepted in 2023-02-16,  发布年份 2023

来源: Frontiers

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Copyright © 2023 Loboda, Strizhak, Góra and Cervinka.