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Quantum ESPRESSO Course for Solid-State Physics.

Bibliographic Details
Main Author: Nguyen, Tuan Hung
Corporate Author: EBSCOhost
Other Authors: Nugraha, Ahmad R. T., Saitō, Riichirō
Format: eBook
Language:English
Published: Singapore : Jenny Stanford Publishing, 2022.
Subjects:
Solid state physics.
Solid state physics > Computer programs.
SCIENCE / Physics
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • 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