VASP Tutorial - 12 Phonon Calculation using VASP + Phonopy скачать в хорошем качестве

VASP Tutorial - 12 Phonon Calculation using VASP + Phonopy

Slide: https://docs.google.com/presentation/... In this video, we will walk through the complete workflow of Phonon Calculation Using VASP + Phonopy. Starting from building the supercell and generating atomic displacements, we perform phonon calculations using VASP and then analyze the results with Phonopy. We will explore phonon dispersion, phonon DOS, thermal properties, and also look at the electronic band structure to provide a comprehensive understanding of the material’s vibrational and electronic behavior. Whether you're working on materials modeling, vibrational analysis, or first-principles simulations, this tutorial will help you confidently perform phonon calculations using VASP and Phonopy. If you find this video helpful, don’t forget to like, comment, and subscribe for more computational materials science content. Subscribe:    / @computational_physicist   LinkedIn:   / soumyashree-das-adhikari-a14776217   VASP    • VASP Tutorial - 1 SCF Calculation (Graphen...      • VASP Tutorial - 2 Lattice Parameter Optimi...      • VASP Tutorial - 3 Charge and Spin Density ...      • VASP Tutorial - 4 Van der Waals interactio...      • VASP Tutorial - 5 Selective Dynamics: Fixi...      • VASP Tutorial - 6 DFT+U in VASP      • VASP Tutorial - 7 NEB Calculation      • VASP Tutorial - 8 Spin-Polarized Calculation      • VASP Tutorial - 9 Ab Initio Molecular Dyna...      • VASP Tutorial - 10 DOS and Band Structure ...      • VASP Tutorial - 11 HSE06 Hybrid Functional...   - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - TIMESTAMPS 00:00 Intro 00:17 Overview 02:13 Step-1 Optimization 05:47 Step-2 Phonon calculation 07:20 Phonopy 08:26 Finite-difference method 09:24 Supercell: displacement 13:45 SCF for atomic displacement 16:26 Creating force sets 18:14 Phonon DOS 20:32 Thermal properties 25:07 Phonon band structure 27:40 Outro - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - #vasp #DensityOfStates #BandStructure #DOS #ElectronicStructure #VASP_Tutorial #ComputationalPhysics #QuantumChemistry #DFT #SolidStatePhysics #DFT #ComputationalPhysics #MaterialScience #computational_physicist #vestasoftware #vasp #simulation #computationalphysicist #computation #science #phd #research #moleculardynamics #aimd #newvideo #channel #phonon #dos #bandstructure #thermochemistry #vasp_phonopy #phonopy