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.
Table of Contents
2. Software Installation
3. Hands-On Tutorials of Quantum ESPRESSO
4. Density-Functional Theory
5. Solid-State Physics for Quantum ESPRESSO
6. Productivity Tools
Nguyen Tuan Hung is an assistant professor at the Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, Japan. He received a PhD through the Joint Program for Leading Graduate Schools of Tohoku University in March 2019, with a shortened period. He has been conferred the title of Tohoku University Prominent Research Fellow in 2021.
Ahmad R. T. Nugraha is a researcher at the Research Center for Quantum Physics, National Research and Innovation Agency, Indonesia. He earned his MSc and DSc in physics from Tohoku University in 2010 and 2013, respectively. After being an assistant professor at Tohoku University, he moved permanently to Indonesia in 2019. He was awarded the LIPI Young Scientist Award, Indonesia, in 2019.
Riichiro Saito is a professor at the Department of Physics, Tohoku University. He received his PhD from the University of Tokyo in 1985. He became a research associate at the University of Tokyo in 1985, an associate professor at the University of Electro-Communications in 1990, and a professor at Tohoku University in 2003. He was awarded the 18th Leo Esaki Prize, Japan, in 2021.