10-Days Hands-on-Training: Computational Chemistry using Quantum Espresso (CCQ)

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• 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:

1. 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
2. Day 2: Discussion on Fundamental   theories involved in Training
3. 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
4. Day 4: Optimization of unit   cell, Monolayers, Doped Structure via Relax and vc-relax methods
5. Day 5: Self-Consistent   Field (SCF) calculation, parametrization of cut-off for W.F. and change   density, GGA vs. LDA approximations, Energy Convergence
6. Day 6: Force and Stress   computation, Band Gap directly from SCF Computation
7. Day 7: K-points   selection Band Structure (E vs. K: Dispersion curves)   calculations for conductors, semiconductors and insulators,
8. Day 8: Analysis and   Interpretation of Band Gap, Direct vs Indirect semiconductors
9. Day 9: Effective   Electron Mass: Quantitative and Qualitative analysis, Inferring Electron   Mobility and Current Conduction.
10. 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