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.
Author(s): Riichiro Saito, Nguyen Tuan Hung, Ahmad R.T. Nugraha
Publisher: Jenny Stanford Publishing
Year: 2022
Language: English
Pages: 370
City: Singapore
Cover
Half Title
Title Page
Copyright Page
Table of Contents
Preface
Chapter 1: Introduction
1.1: How to read and use the book?
1.2: What do we need to run a program?
1.3: What we get, and what we do not get?
1.4: Organization of the book
Chapter 2: Software Installation
2.1: Preparing the operating systems
2.1.1: Ubuntu Linux
2.1.2: Windows
2.1.3: macOS Catalina
2.2: Installation of Quantum ESPRESSO and its supporting software
2.3: VirtualBox approach
2.4: Processing input and output files
2.4.1: Basic execution of Quantum ESPRESSO commands
2.4.2: Choice of plotting software
2.4.3: Obtaining example files for hands‐on tutorials
Chapter 3: Hands‐On Tutorials of Quantum Espresso
3.1: Basic parameters
3.1.1: Total energy and self‐consistent field calculations
3.1.2: Plane‐wave cut‐off energy
3.1.3: k‐points for Brillouin‐zone integration
3.1.4: Optimizing atomic positions
3.1.5: Optimizing unit cell
3.1.6: Selecting pseudopotential
3.1.7: Selecting smearing function and energy
3.2: Electronic properties
3.2.1: Charge density
3.2.2: Electronic energy dispersion
3.2.3: Electronic density of states
3.2.4: Partial density of states
3.3: Lattice oscillations
3.3.1: Phonon dispersion
3.3.2: Phonon density of states
3.3.3: Electron‐phonon interaction
3.3.4: Eliashberg spectral function
3.4: Optical properties
3.4.1: Dielectric function and absorption spectra
3.4.2: Joint density of states
3.4.3: Non‐resonant Raman spectra
3.5: Subjects for two‐dimensional materials
3.5.1: Spin‐orbit coupling
3.5.2: Van der Waals interaction
3.5.3: External electric field
3.6: Maximally‐localized Wannier functions
3.6.1: Wannier functions, energy dispersion, andtight‐binding parameters
3.6.2: Wannier interpolation for hybrid functional
Chapter 4: Density‐Functional Theory
4.1: “Black box” Quantum ESPRESSO
4.2: The Schrödinger equation
4.3: Systems of non‐interacting electrons
4.4: Hartree potential
4.5: Self‐consistent field
4.6: Exchange potential
4.7: Correlation potential
4.8: Early DFT for free‐electron gas
4.9: Thomas‐Fermi‐Dirac theory
4.10: DFT: Hohenberg‐Kohn‐Sham
4.10.1: Hohenberg‐Kohn theorem
4.10.2: Kohn‐Sham equation
4.10.3: Relationship between Kohn‐Sham energy and totalenergy
4.11: Exchange‐correlation functional
4.11.1: Local‐density approximation
4.11.2: Generalized gradient approximation
4.11.3: Hybrid functionals
4.12: Total energy calculation
4.12.1: Hartree contribution
4.12.2: Exchange‐correlation contribution
4.12.3: One‐electron contribution and pseudopotential
4.12.4: The Ewald contribution
4.13: Ionic forces
4.14: A simple DFT‐LDA program for an atom
4.14.1: Radial Schrödinger equation
4.14.2: The Poisson equation
4.14.3: DFT‐LDA for helium
Chapter 5: Solid-State Physics for Quantum Espresso
5.1: Unit cell and Brillouin zone
5.2: X‐ray analysis
5.3: Plane wave expansion
5.4: Cut‐off energy and pseudopotential
5.5: Energy bands and density of states
5.6: Experiments for E(k) and DOS
5.7: Phonon dispersion
5.8: Electron‐phonon interaction
5.9: Optical properties of solid
5.10: Transport properties of solid
5.11: Phonon‐phonon interaction
5.12: Heat conduction in a solid
5.13: Non‐resonant Raman scattering
5.14: Warnier functions
5.14.1: Maximally‐localized Warnier functions
5.14.2: Spread of the Wannier functions
5.14.3: Tight‐binding model and Wannier interpolation
Chapter 6: Productivity Tools
6.1: Quantum ESPRESSO input generators
6.1.1: Obtaining a structural CIF file from AFLOW
6.1.2: Generating SCF input file from MaterialsCloud
6.1.3: Preparing DOS and band structure inputs
6.1.4: Wannier90 input generator from CIF file
6.2: Linux commands
6.2.1: File‐ and directory‐related commands
6.2.2: System information and process management
6.2.3: Running parallel calculations
6.2.4: Parallelization in Quantum ESPRESSO
6.2.5: Searching
6.2.6: Keyboard shortcuts
6.3: Shell scripts and batch jobs
6.3.1: Environment
6.3.2: Scripting
6.3.3: Quantum ESPRESSO job script
6.4: Plotting and visualization tools
6.4.1: Plain plotting of the data
6.4.2: Changing general plot parameters
6.4.3: Setting axes and ticks
6.4.4: Annotations and saving the plots
6.4.5: Creating and using your Matplotlib style
6.4.6: Plotting DOS and energy dispersion
Bibliography
Index
