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Mon, 16 May
|Comp. Chem. using Quantum Espresso (CCQ)
10-Days Hands-on-Training: Computational Chemistry using Quantum Espresso (CCQ)


Time & Location
16-May-2022, 12:00 pm IST – 25-May-2022, 1:00 pm IST
Comp. Chem. using Quantum Espresso (CCQ)
Guests
About the event
- Download complete brochure by clicking here.
- Join our WhatsApp group for immediate response.
- Daily 1 Hr session for 10 Days.
- Recordings will be shared after every Live session
About Computational Chemistry using Quantum Espresso (CCQ)
We are glad to announce Online Training/Workshop on Computational Chemistry using Quantum Espresso: A Free and Robust software for Material Studies. The above workshop is planned so as to reduce the bridge the gap between Academia-Industry. After practicing on this powerful platform, one can build their own Computational Chemistry Lab without any Funding and investigate the optoelectronic properties of materials. It is highly beneficial for all Independent Professor, Research Scholar and college students.
The detailed List of Properties to be covered in workshop are:
- Day 1: Installation of Quantum Espresso and associated Softwares to use it via Graphical User Interface (GUI) in parallel mode on Windows. Types of Supportable Calculations
- Day 2: Discussion on Fundamental theories involved in Training
- Day 3: Draw - Unit cell structure from .cif files, Supercell, Atomic Manipulations, 3D structures, Doped structures etc. and Understanding of Input files and Pseudopotential files
- Day 4: Optimization of unit cell, Monolayers, Doped Structure via Relax and vc-relax methods
- Day 5: Self-Consistent Field (SCF) calculation, parametrization of cut-off for W.F. and change density, GGA vs. LDA approximations, Energy Convergence
- Day 6: Force and Stress computation, Band Gap directly from SCF Computation
- Day 7: K-points selection Band Structure (E vs. K: Dispersion curves) calculations for conductors, semiconductors and insulators,
- Day 8: Analysis and Interpretation of Band Gap, Direct vs Indirect semiconductors
- Day 9: Effective Electron Mass: Quantitative and Qualitative analysis, Inferring Electron Mobility and Current Conduction.
- Day 10: Density of States (DOS) calculation, Correlation with Band Structure, Population vs. Density correlation with Current, Bulk Modulus computation of Solid Structures.
Salient Features:
- Eligibility: Candidate must have knowledge of chemistry (not less than under-graduation level)
- Please visit our website [https://aimsdelhi.com] for Updates on upcoming Workshop Schedule [Date and Timing], Registration and Fees Submission process.
- Workshop will be taken via online mode: Platform-Zoom
- 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 workshop.
- Lecture Mode: English
Schedule
217 hoursComp. Chem. using Quantum Espresso (CCQ)
Tickets
Price
Quantity
Total
Faculty Registration
₹1,500.00
+₹37.50 service fee
10-Days Hands-on-Training: Computational Chemistry using Quantum Espresso
₹1,500.00
+₹37.50 service fee
0₹0.00
Student Registration
₹1,000.00
+₹25.00 service fee
10-Days Hands-on-Training: Computational Chemistry using Quantum Espresso
₹1,000.00
+₹25.00 service fee
0₹0.00
International Registration
₹3,500.00
+₹87.50 service fee
For candidates outside India
₹3,500.00
+₹87.50 service fee
0₹0.00
Total
₹0.00