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Sun, 30 Jul
|Online FDP [Live + Recordings]: DFT-M
7-Days Online Hands-on-Training: DFT Modelling of Materials - Nanoparticle, Thin Film, Unit Cell
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]
Time & Location
30 Jul, 9:00 pm IST – 05 Aug, 10:00 pm IST
Online FDP [Live + Recordings]: DFT-M
Guests
About the event
- Download complete brochure by clicking here.
- Daily 1.0 Hr session for 7 Days.
- Recordings will be shared after every Live session.
Detailed Day wise Schedule
30 July 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
31 July 2023: Day 2 - Session 2: Invited Lecture
1 August 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
2 August 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
3 August 2023: Day 5 - Invited Lecture
4 August 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
5 August 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
Schedule
145 hoursFDP: Computer Aided Drug Discovery
online
Tickets
Price
Quantity
Total
Participant: Faculty
₹2,500.00
+₹62.50 service fee
7-Days Training: "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.
₹2,500.00
+₹62.50 service fee
0₹0.00
Participant: Post doctorate
₹1,500.00
+₹37.50 service fee
7-Days Training: "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: Research Scholar
₹1,500.00
+₹37.50 service fee
7-Days Training: "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: Postgraduate
₹1,000.00
+₹25.00 service fee
7-Days Training: "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.
₹1,000.00
+₹25.00 service fee
0₹0.00
Participant: Undergraduate
₹1,000.00
+₹25.00 service fee
7-Days Training: "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.
₹1,000.00
+₹25.00 service fee
0₹0.00
Participant: International
₹4,500.00
+₹112.50 service fee
7-Days Training: "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.
₹4,500.00
+₹112.50 service fee
0₹0.00
Total
₹0.00