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Mon, 08 May


Online FDP [Live + Recordings]: CADD

7-Days Online FDP/Workshop on "Materials Modelling at Nanoscale" |Hands-on-Training| |MNN|

Speaker: Dr. Nikhil Aggarwal [Head, Centre for Advanced Computational Chemistry Studies], Ph. D. [IIT Madras], M.Sc. & B.Sc. [Delhi University]

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7-Days Online FDP/Workshop on "Materials Modelling at Nanoscale" |Hands-on-Training| |MNN|
7-Days Online FDP/Workshop on "Materials Modelling at Nanoscale" |Hands-on-Training| |MNN|

Time & Location

08 May, 9:00 pm IST – 14 May, 10:10 pm IST

Online FDP [Live + Recordings]: CADD


About the event

Detailed Day wise Schedule

8 May 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

9 May 2023: Day 2 - Session  2: By Dr. Nikhil   Aggarwal, HOD [ACC]

  • Pseudopotentials
  • Parametrization of plane wave function, kinetic energy cut-off and charge density cut-off
  • Selection of high symmetry points for SCF calculation
  • Self-Consistent Field (SCF) calculation
  • Energy convergence, k-points selection

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

  • Calculation of the BAND-GAP from SCF calculation
  • Structures   Optimization of unit cell via Relax and vc-relax methods,
  • GGA vs. LDA approximations
  • DFT Simulations of Crystal Systems Database

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

  • Optical properties calculation: Band Structure (E vs.   K: Dispersion curves)
  • Calculations   for conductors, semiconductors and insulators, Analysis and Interpretation
  • Band Gap, Direct vs Indirect Semiconductors, Density of States (DOS) calculation, Correlation   with Band Structure.

12 May 2023: Day 5 - Session 5: By Dr.   Nikhil Aggarwal, HOD [ACC]

  • Molecular Orbitals Plot
  • Bulk Modulus and Equation of State   Calculation
  • Spin polarised Magnetic Moment calculation

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

  • Calculation on an isolated MOLECULE using periodic DFT code
  • Calculation on a NANOCLUSTER periodic DFT code

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

  • 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


  • 145 hours

    FDP: Computer Aided Drug Discovery



  • Participant: Indian National

    7-Days FDP: Computational Aided Drug Design (CADD) 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.

    +₹37.50 service fee
  • Participant: International

    7-Days FDP: Computater Aided Drug Design (CADD)

    +₹105.00 service fee



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