DFT exercises with Quantum Espresso

DFT exercises with Quantum Espresso In the following three chapters, we are dealing with Density functional theory (DFT) in actual calculations for real atoms, molecules, solids, surfaces, and interfaces. To do that, we will bring three different packages as shown in Table 7.1. These are undoubtedly the leading packages in the field capturing all features of DFT capabilities built on the same approaches: periodic boundary conditions (PBC), plane wave (PW) expansion of the KS orbitals, and pseudopotential (PP) scheme. Note, however, that all of packages have their own flavors and merits, which we will explore by going through various exercises. In this chapter, we employ our first pick, Quantum Espresso.