Quantum ESPRESSO Tutorial: Electronic Band Structure using HSE06 vs GGA-PBE Functionals

Описание: #QUANTUM_ESPRESSO #HybridDFT #HSE06 #BandStructure #DFT_tutorial #QuantumEspresso #GGA_PBE #ElectronicStructure #HybridFunctional #FirstPrinciples #AbInitio #CondensedMatter #ComputationalMaterials #2Dmaterials #Nanotechnology #Batteries #Nanoscience #MaterialsModeling #MaterialsModelling #BandPlot #PythonDFT #QE_HSE06 #QE_BandStructure #QE_KPOINTS #QE_Hybrid
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In this Quantum ESPRESSO tutorial, we demonstrate electronic band-structure calculations using both GGA-PBE and Hybrid HSE06 functionals, and perform a direct comparison between them.

Hybrid functionals such as HSE06 significantly improve band-gap prediction compared to standard GGA-PBE, making them essential for semiconductors, 2D materials, batteries, and nanomaterials.

This tutorial provides a step-by-step workflow — from input file preparation to post-processing and Python-based band-structure plotting for both functionals.

📌 What you will learn

⚛️ Theory behind GGA-PBE vs Hybrid HSE06 in DFT
📐 Preparing Quantum ESPRESSO input files for SCF, NSCF & Bands
💻 Running Hybrid HSE06 calculations in Quantum ESPRESSO
📊 Extracting and analyzing band-structure output files
📈 Plotting electronic band structures using Python
🔍 Comparing PBE and HSE06 band gaps and dispersion

Useful links:
https://github.com/deobratsingh9/Quan...

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