SI: Advances in Density Functional Theory (DFT) Studies of Solids

Oreshonkov, Aleksandr S. // Materials//

This summary is a review on articles published in the Special Issue “Advances in Density Functional Theory (DFT) Studies of Solids” from the section “Materials Simulation and Design” of the MDPI journal Materials. Nowadays, the DFT method is widely used to calculate structural, electronic, optical, vibrational, etc., properties of materials. There is no doubt that analysis of new and practically important compounds should be carried out within the framework of theoretical (computational) and experimental methods combination. The well-established computational codes [1,2,3] based on the DFT approach were used in papers published in this Special Issue. The 7 articles discussed below [4,5,6,7,8,9,10], written by 37 authors, are excellent examples of DFT application to study various properties of solids.