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Sat, 01 Jul

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Online FDP [Live + Recordings]: DFT-M

7-Days Online FDP/Workshop: "DFT Modelling of Materials-Nanoparticle, Thin Film, Unit Cell" |Hands-on-Training| |DFT-M|

Two Sessions by Eminent Invited Speakers and 5 Training Sessions by Dr. Nikhil Aggarwal [Head, Centre for Advanced Computational Research], Ph.D [IIT Madras], M.Sc. & B.Sc. [Delhi University]

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7-Days Online FDP/Workshop: "DFT Modelling of Materials-Nanoparticle, Thin Film, Unit Cell" |Hands-on-Training| |DFT-M|
7-Days Online FDP/Workshop: "DFT Modelling of Materials-Nanoparticle, Thin Film, Unit Cell" |Hands-on-Training| |DFT-M|

Time & Location

01 Jul, 9:00 pm IST – 07 Jul, 10:00 pm IST

Online FDP [Live + Recordings]: DFT-M

Guests

About the event

Detailed Day wise Schedule

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

  • Define -Unit cell structure from .cif files, web databases, Draw Supercell, 3D-Crystal Structure
  • Atomic Manipulations, Doped Structure, vacancy
  • Monolayers, Bilayers, SLAB Modelling
  • Pseudopotentials, Parametrization of plane wave function, kinetic energy and charge density cut-off

2 July 2023: Day 2 - Session 2: Invited Lecture

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

  • Selection of high symmetry points for SCF
  • Self-Consistent Field (SCF) calculation
  • Energy convergence, k-points selection
  • Calculation of BAND-GAP from SCF calculation. Highest occupied and Lowest unoccupied Energy level tuning. UV-Vis Spectrun
  • Structures Optimization of unit cell via Relax and vc-relax methods

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

  • GGA vs. LDA approximations
  • DFT Simulations of Crystal Systems Database
  • Optical properties calculation: Band Structure (E vs. K: Dispersion curves)
  • Calculations for conductors, semiconductors and insulators, Analysis and Interpretation

5 July 2023: Day 5 - Invited Lecture

6 July 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

7 July 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)
  • FDP 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 FDP.
  • Lecture Mode: English

Schedule


  • 145 hours

    FDP: Computer Aided Drug Discovery

    online

Tickets

Price

Quantity

Total

  • Participant: Indian National

    ₹1,500.00

    +₹37.50 service fee

    7-Days FDP: "DFT Modelling of Materials-Nanoparticle, Thin Film, Unit Cell" Step1: Click on + icon then Click on Checkout option below Step2: Enter your Details then Tick on Terms and Conditions/policy Step3: Submit Fees via Netbanking, UPI, Debit and Credit card. Step4: Check Email inbox for receipt.

    ₹1,500.00

    +₹37.50 service fee

    0

    ₹0.00

  • Participant: International

    ₹4,200.00

    +₹105.00 service fee

    7-Days FDP: "DFT Modelling of Materials-Nanoparticle, Thin Film, Unit Cell"

    ₹4,200.00

    +₹105.00 service fee

    0

    ₹0.00

Total

₹0.00

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