VASP Tutorial: Transition Probability from Electronic Band Structure + Bader Charge Analysis скачать в хорошем качестве

VASP Tutorial: Transition Probability from Electronic Band Structure + Bader Charge Analysis

#VASP #DFT #TransitionProbability #TransitionDipoleMoment #BandStructure #BaderChargeAnalysis #VASP_tutorial #DFT_tutorial #computationalmaterials #ElectronicStructure #OpticalProperties #FirstPrinciples #AbInitio #CondensedMatter #QuantumSimulation #MaterialsModeling #MaterialsModelling #PythonForDFT #VASPPostProcessing #ChargeAnalysis #OpticalTransitions #deobratqmatx In this VASP tutorial, we demonstrate a complete first-principles workflow to calculate electronic transition probability based on electronic band structure and to perform Bader charge analysis using VASP and Python-based post-processing tools. The transition probability is evaluated from transition dipole moments, which depend strongly on the nature and symmetry of the electronic bands. To understand the origin of these transitions, we further analyze charge transfer between atoms using Bader charge partitioning. We demonstrate step-by-step: ⚛️ Preparation of VASP input files (POSCAR, INCAR, POTCAR, KPOINTS) 📐 Self-consistent and band-structure calculations 📈 Extraction of band energies from VASP output files 🔁 Evaluation of transition dipole moments and transition probability 🚫 Identification of optically allowed and forbidden transitions 📊 Python scripting for band-structure and transition-probability plotting 🧪 Generation of charge density files for Bader analysis 🔬 Bader charge calculation and analysis of charge transfer between atoms 🔗 Correlation between electronic structure, transition probability, and charge redistribution This tutorial is intended for students, PhD researchers, and materials scientists working on DFT-based optical properties, electronic transitions, and charge analysis using VASP. Useful links: https://github.com/deobratsingh9/VASP... https://theory.cm.utexas.edu/henkelma... https://theory.cm.utexas.edu/vtsttools/ https://vaspkit.com/ ================================================= 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 ✉️ deobratqmatx@gmail.com 📖 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!