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

Описание: #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/

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