167 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 Contents | vii 4.10.3 Relationship between Kohn-Sham energy and total energy 4.11 Exchange-correlation functional 4.11.1 Local-density

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... tion 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 5 Solid-State Physics for Quantum ESPRESSO 235 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 interpolation275 6 Productivity Tools 277 6.1 Quantum ESPRESSO input generators 6.1.1 Obtaining a structural CIF file from AFLOW viii | Contents 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 343 Index 357