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.
- Readers can install Quantum ESPRESSO on Windows 10, macOS, and Linux operating systems.
- Readers can download all input files of the book and learn each subject without making input files by themselves.
- Readers can learn the Wannier90 package for obtaining tight-binding parameters for theoretical modeling.
- Minimum information of density-functional theory and solid-state physics is included.
- All software except for the operating system is open software that readers can download without any cost.