Advances in Density Functional Theory (DFT) Studies of Solids (Second Volume)

Dear Colleagues,

The aim of this Special Issue is to collect recent advances in the theoretical study of crystalline materials using first principles calculations. The use of density functional theory (DFT) in the study of practically important materials is obvious, and at the same time, the density functional theory can be used to design new compounds. The DFT computations play a significant role in the analysis of a wide range of properties such as structural, electronical, optical, mechanical, vibrational, etc. In turn, a comprehensive understanding of the characteristics of materials is necessary to improve their properties. The use of DFT calculations makes it possible to significantly simplify the interpretation of experimental data, and it is clear that complex research should be carried out using both experimental and theoretical approaches, regardless of the scale of the experiment. Thus, it is no doubt that the density functional theory method is one of the most used in materials science. The continuous improvement of computational algorithms and codes and increase in computing power make it possible to obtain more accurate simulation results and work with complex structures with a large number of atoms in cell.

Dr. Aleksandr Oreshonkov
Guest Editor

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