National Supercomputing Mission Workshop on
Computational Design of
Electrocatalyst
(CDE-2024)
Count Every Second Until the Event
Overview of the Conference
The workshop will provide hands-on training to gain skills in the calculation of the Quantum mechanics/Machine Learning approach which will help to predict the electrocatalyst for various reactions.
The mammoth task is to find a suitable low-dimensional electrocatalyst for the catalytic reactions considering various structural and secondary parameters. The descriptor theory can help to find the electrocatalyst to define various reactions in a more logical and faster way. For this, quantum mechanics-based calculations (Density Functional Theory – DFT) can help in finding more accurate descriptors to predict the best catalyst. Again, the challenge will be to define a suitable descriptor for low-dimensional catalysts as the sites are electronically different from their bulk form. The next step is to use such descriptors as features in the machine learning approach, which can help for further prediction of catalyst without doing much density functional theory-based calculation.
Topics to be Covered
Introductory Module 1
(2 hrs Lecture, 4 hrs Hands on)
- Introduction to Density Functional Theory
- Hatree Fock Theory
- Hohenberg-Kohn Theorem
- Functional Derivative
- Kohn-Sham Equation
- Exchange and Correlation Functional
- Hands-on session on Modeling, Structure Optimization and SCF calculation using Quantum Espresso
Module 2
(2 hrs Lecture, 4 hrs Hands on)
- Computational Hydrogen Electrode
- Gibs Free Energy, ZPE, TS, PH
- Adsorption Energy, Reaction Energy
- Reactional Intermediates
- Descriptor Theory
- d-Band center, Pi electron occupancy
- Hands-on Free Energy Profile for ORR/OER, Reaction Barrier
Module 3
(2 hrs lecture, 4 hrs)
- Introduction to Python
- Hands-on Python
- Introduction to Machine Learning
- Linear Regression with single and multiple feature
- Cost Function
- Gradient Descent
- Classification – Logistic Regression
- Regularization – Linear and Logistic Regression
- RFR, SVR
- Hands-on – MLR, RFR, SVR, with the outcome of DFT
- Finding of OER/ORR overpotential of random sp2 hybridized carbon surface using ML and then validate using DFT
Announcements
- Travel allowance (Only AC 3 Tier Train/Bus, to and fro) will be provided to the selected participants.
- Accommodation will be provided for the selected participants.
- Nominal Registration fees include Food from February 17-21, 2024, attendance of lecture and hands-on session, Registration kits and workshop materials.
- Certificate will be provided by National Supercomputer Mission and SRM University-AP
- Limited Seats – 40 Only
- The same participants can continue to join the 3rd International Conference on Materials Genome (ICMG-III). Register at https://srmap.edu.in/icmgiii-2024/
Sponsored by
National Supercomputing Mission
Tutors
Prof. Ranjit Thapa
Email ID: ranjit.t@srmap.edu.in
Dr Soumyajyoti Biswas
Email ID: soumyajyoti.b@srmap.edu.in
Dr Prasenjit Ghosh
Email ID: pghosh@iiserpune.ac.in
Prof. Anirban Chakraborti
Email ID: anirban@jnu.ac.in
Professor, School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi
Prof. Dilip Govind Kanhere
Email ID: dgkanhere@gmail.com
Professor, Savitribai Phule Pune University
Organising Committee
Convener
- Prof. Ranjit Thapa, SRM University-AP, Andhra Pradesh
Committee members
- Dr Soumyajyoti Biswas, SRM University-AP, Andhra Pradesh
- Dr Pankaj Bhalla, SRM University-AP, Andhra Pradesh
Important Dates
Dates of the workshop
February 18-20, 2024
Last date for Registration
December 30, 2023
Registration
For Registration – https://forms.gle/JPaj2BwL8cdh2rZG8
(Committee will inform the selected participants)
| Category | Online |
|---|---|
| Scientists/Faculty Members/Industry Personal from India | INR 1000 |
| Students/Post-docs from India | INR 500 |
Travel Info
REACHING SRM UNIVERSITY-AP
The SRM University–AP, Amaravati campus is located between the cities Vijayawada and Guntur. It can be reached from various parts of the country in several ways:
By Rail
Those coming from other states of India by train should get down at the Vijayawada railway station (railway code: BZA), which is well connected with almost all parts of the country. One can also use the Guntur railway station (code: GNT). You need to get a taxi from the stations to the SRM University-AP campus.
By Air
The nearest airport (about 45km) is the Vijayawada International Airport (IATA: VGA). You must get a taxi from the airport to the SRM University-AP campus.
By Bus
The buses operated by APSRTC from Pandit Nehru bus station and NTR bus station connect the city with Vijayawada and Guntur respectively.