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)

1. Introduction to Density Functional Theory
2. Hatree Fock Theory
3. Hohenberg-Kohn Theorem
4. Functional Derivative
5. Kohn-Sham Equation
6. Exchange and Correlation Functional
7. Hands-on session on Modeling, Structure Optimization and SCF calculation using Quantum Espresso  

Module 2
(2 hrs Lecture, 4 hrs Hands on)

1. Computational Hydrogen Electrode
2. Gibs Free Energy, ZPE, TS, PH
3. Adsorption Energy, Reaction Energy
4. Reactional Intermediates
5. Descriptor Theory
6. d-Band center, Pi electron occupancy
7. Hands-on Free Energy Profile for ORR/OER, Reaction Barrier  

Module 3
(2 hrs lecture, 4 hrs)

1. Introduction to Python
2. Hands-on Python
3. Introduction to Machine Learning
4. Linear Regression with single and multiple feature
5. Cost Function
6. Gradient Descent
7. Classification – Logistic Regression
8. Regularization – Linear and Logistic Regression
10. Hands-on – MLR, RFR, SVR, with the outcome of DFT
11. Finding of OER/ORR overpotential of random sp2 hybridized carbon surface using ML and then validate using DFT


Prof. Ranjit Thapa
Email ID: ranjit.t@srmap.edu.in

Website Link

Dr Soumyajyoti Biswas
Email ID: soumyajyoti.b@srmap.edu.in

Website Link

Dr Prasenjit Ghosh
Email ID: pghosh@iiserpune.ac.in

Website Link

Prof. Anirban Chakraborti
Email ID: anirban@jnu.ac.in

Professor, School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi

Website Link

Prof. Dilip Govind Kanhere
Email ID: dgkanhere@gmail.com

Professor, Savitribai Phule Pune University

Website Link


  • 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/

Important Dates

Dates of the workshop February 18-20, 2024
Last date for Registration December 30, 2023

Contact Us

Ms Sirisha Yadlapalli
E-mail:  conf.icmg@srmap.edu.in
Tel: +91 9885899056

Prof. Ranjit Thapa
E-mail:  ranjit.t@srmap.edu.in
Tel: +91 8145777635

Sponsored by
National Supercomputing Mission