7-Days Online FDP/Workshop on DFT Modelling of Materials-Nanoparticles, Thin Films, Unit Cells (Hands-on-Training)

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• Daily 1.0 Hr session for 7 Days.
• Recordings will be shared after every Live session.

Detailed Day wise Schedule

20 November 2023: Day 1 - Session 1: By Dr. Nikhil Aggarwal, HOD [ACC]

• Introduction to DFT and Quantum Espresso, Define - Unit cell structure from .cif files, web databases
• Draw Supercell, 3D-Crystal Structure
• Atomic Manipulations, Doped Structure, vacancy
• Monolayers (ex. Graphene, MoS2, etc.), Bilayers, SLAB Modelling

21 November 2023: Day 2 - Session 2: Invited Lecture

22 November 2023: Day 3 - Session 3: By Dr. Nikhil Aggarwal, HOD [ACC]

• Pseudopotentials, Parametrization: plane wave function, kinetic energy & charge density cut-off
• Selection of high symmetry points for SCF
• Self-Consistent Field (SCF) calculation
• Calculation of BAND-GAP from SCF calculation

23 November 2023: Day 4 - Session 4: By Dr. Nikhil Aggarwal, HOD [ACC]

• UV-Vis Spectrum: Highest occupied & lowest unoccupied energy level
• Band gap for n-type and p-type semiconductors
• Band gap calculation for ionic crystal: BaAl2O4 etc.
• Band gap calculation for organic lattices eg pentacene etc.
• DFT Structural optimization (relax and vc-relax): doped unit cell, ionic crystals, nanocluster, monolayer
• Optical properties calculation: Band Structure (E vs. K: Dispersion curves)
• Calculations for conductors, semiconductors and insulators, Analysis and Interpretation

24 November 2023: Day 5 - Invited Lecture

25 November 2023: Day 6 - Session 6: By Dr. Nikhil Aggarwal, HOD [ACC]

• Band Gap, Direct vs Indirect Semiconductors, Density of States (DOS)
• Molecular Orbitals Plot
• Bulk Modulus and Equation of State Calculation
• Spin polarised Magnetic Moment calculation

26 November 2023: Day 7 - Session 7: By Dr. Nikhil Aggarwal, HOD [ACC]

• Calculation on an isolated MOLECULE using periodic DFT code
• Calculation on NANOCLUSTER DFT code
• Graphene Band structure and DOS Calculation
• MoS2 band structure and DOS Calculation

Salient Features:

• Eligibility: Candidate must have knowledge of science  (not less than under-graduation level)
• Hands-on-Training will be taken via online mode: Platform-Zoom
• Registered candidates can submit a short report (template will be provide) for further screening
• E-certificates will be provided to all registered participants
• Training will be provided on Windows Operating system
• Programming and coding knowledge is not required for above training.
• Lecture Mode: English