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These lecture notes contain a brief practical introduction to doing density functional theory calculations for crystals using the open source Quantum Espresso software. The level is aimed at graduate students who are studying condensed matter or solid state physics, either theoretical or experimental.
Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps and derivati
In this article, we will give a brief introduction to the topological insulators. We will briefly review some of the recent progresses, from both theoretical and experimental sides. In particular, we will emphasize the recent progresses achieved in China.
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of transition metal
Recent experiments demonstrate the synthesis of 2D black arsenic exhibits excellent electronic and transport properties for nanoscale device applications. Herein, we study by first principle calculations density functional theory together with non eq
We analyze possible nonlinear exciton-exciton correlation effects in the optical response of semiconductors by using a time-dependent density-functional theory (TDDFT) approach. For this purpose, we derive the nonlinear (third-order) TDDFT equation f