On October 12, 2016, Dr. Giuseppe Fadda gave the lecture «Computations of electronic properties of solids using DFT» at Samara Center for Theoretical Materials Science.Dr. Fadda outlined the foundations of density functional theory (DFT) and capabilities of modern software for computations of electronic structures of solids. He described the Hohenberg–Kohn theorems of the middle 60s that created the foundation of DFT. Dr. Fadda also provided examples of computations of solids’ electronic properties: band structures (by the example of Au, titanium oxide and iridium carbide), spatial distribution of electron density in solids, geometry optimization with various external conditions.
In the lecture, as in the previous reports, Dr. Fadda urged young researchers to consider simplifications and assumptions in a concrete performed computation. DFT has also particular features such as the methods of accounting exchange-correlated interactions being used in its frameworks. A researcher should be aware of that the theory was developed only for modelling of matter in the ground energy state (at absolute zero of temperature) without any excitation which means that only respective tasks may be set for DFT.
In the course of discussion, a question about application of special software for DFT computations like VASP and Quantum Espresso arose. Dr. Fadda commented that every of them has a variety of advantages and disadvantages including a purchase of expensive license for VASP and a laborious setting of Quantum Espresso. However, he added that understanding the basics of software operation would enable to use any software package successfully.