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

#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 #Graphene #2Dmaterials #quantumsimulation #deobratqmatx 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... ================================================= If you are interested in content on DFT simulations, molecular electronics, DNA and amino acid sequencing, catalysis, energy harvesting, and next-generation battery technologies, then you are at right place. #MaterialsScience #DFT #Nanotechnology #MolecularElectronics #BioNanotechnology #DNANanotech #EnergyResearch #GreenHydrogen #Catalysis #Batteries #EnergyHarvesting 🌍 In this Channel you will find: -Density Functional Theory (DFT) & Atomistic Simulations -Computational approaches for Materials Discovery -Hydrogen Production & Electrochemical Catalysis (HER, ORR, OER) Nanogenerators and Energy Harvesting Devices Rechargeable Batteries (Li, Na, Mg, Metal–Air) -Molecular Electronics & Bio-Nano Interfaces -DNA and Amino Acid Sequencing with Computational Tools 🔗 Connect With Me ✉️ [email protected] 📖 Google Scholar: https://scholar.google.com/citations?... 📘 ResearchGate: https://www.researchgate.net/profile/... 💼 LinkedIn:   / deobrat-singh-b19976186   📘 Facebook:   / deobratqmatx   🌐 Personal Website/Portfolio: https://www.kth.se/profile/deosing 📌 Support the Channel 👉 Don’t forget to Subscribe for tutorials, research explainers, and updates on cutting-edge discoveries in materials science, nanotechnology, and sustainable energy. 🔔 Turn on notifications to never miss an upload!