Quantum Espresso Software Training QE软件教学
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在这门课程中，全面教授 QE 软件，并讨论其各种计算。计算方法如自洽场（SCF）、态密度（DOS）、能带结构和投影能带、电荷密度和波函数、声子等。 还将学习如何通过使用可变单元弛豫（vc-relax）和离子弛豫优化晶格矢量和原子坐标。
[ Contents ]
1. Introduction
- P1 Introduction
2. Quantum Espresso Installation
- P2 1) Introduction
- P3 2) Install Quantum Espresso on Ubuntu
- P4 3) Install Quantum Espresso on Windows
3. Quantum Espresso Calculations
- P5 1) Introduction
- P6 2) Structure of quantum espresso input file
- P7 3) How to define crystal lattice
- P8 4) What is pseudo-potential
- P9 5) Self consistent field (SCF) calculation
- P10 6) kinetic energy cutoff determination
- P11 7) Sampling of Brillouin zone
- P12 8) Ionic relaxation with variable cell
- P13 9) Ionic relaxation
- P14 10) Charge density and wave function calculation
- P15 11) Density of States (DOS) calculation
- P16 12) Bandstructure calculation
- P17 13) Projected bandstructure calculation
- P18 14) Phonon calculation
4. Silicon material analysis as an example
- P19 1) Introduction
- P20 2) Electronic analysis of Silicon(SCF-cutoff energy-vc relax)
- P21 3) Electronic analysis of Silicon (Charge density, Bandstructure and DOS)
在这门课程中，全面教授 QE 软件，并讨论其各种计算。计算方法如自洽场（SCF）、态密度（DOS）、能带结构和投影能带、电荷密度和波函数、声子等。 还将学习如何通过使用可变单元弛豫（vc-relax）和离子弛豫优化晶格矢量和原子坐标。
[ Contents ]
1. Introduction
- P1 Introduction
2. Quantum Espresso Installation
- P2 1) Introduction
- P3 2) Install Quantum Espresso on Ubuntu
- P4 3) Install Quantum Espresso on Windows
3. Quantum Espresso Calculations
- P5 1) Introduction
- P6 2) Structure of quantum espresso input file
- P7 3) How to define crystal lattice
- P8 4) What is pseudo-potential
- P9 5) Self consistent field (SCF) calculation
- P10 6) kinetic energy cutoff determination
- P11 7) Sampling of Brillouin zone
- P12 8) Ionic relaxation with variable cell
- P13 9) Ionic relaxation
- P14 10) Charge density and wave function calculation
- P15 11) Density of States (DOS) calculation
- P16 12) Bandstructure calculation
- P17 13) Projected bandstructure calculation
- P18 14) Phonon calculation
4. Silicon material analysis as an example
- P19 1) Introduction
- P20 2) Electronic analysis of Silicon(SCF-cutoff energy-vc relax)
- P21 3) Electronic analysis of Silicon (Charge density, Bandstructure and DOS)
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