This book is a hands-on tutorial for using Quantum ESPRESSO, which is an open software of first-principles calculation for the electronic structure of materials. When we design a new material, the electronic-structure calculation is essential to discuss the origin of the physical properties of the material. Nowadays, many researchers can run Quantum ESPRESSO on personal computers without paying any cost of the software.The book covers one-by-one the basic concepts for learning solid-state physics, including geometry optimization, energy band dispersion, phonons, superconductivity, optical properties, and many others. It describes how to install, run, and understand the results of Quantum ESPRESSO. The book also covers some fundamental aspects of density-functional theory and solid-state physics.

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Opdateret den: 19-07-2024 08:39