Mumbai Workshop on Quantum Chemistry, 6-11 July 2022



Mumbai workshop on quantum chemistry (MWQC) is a workshop aimed towards connecting students and postdocs with leading scientists in a pedagogical setting. The workshop features rigorous lectures on theories from first principles along with modern applications of such theories to real and relevant problems. The sessions will run in a small classroom setting with both black-board and powerpoint talks. Particularly, discussions and questions are strongly encouraged, both in and out of sessions.

This years workshop will focus on chemical kinetics and dynamics. The spirit of the workshop is to understand the underlying theories behind chemical kinetics and demystify the black box nature of packages available to simulate dynamics.

The seats are limited and chosen based on the benefit that the participant will have from the workshop towards their research goals. Selection will be based on the research profile and justification (SOP) on how this workshop benefits you.

The previous MWQCs were :

MWQC 2019
MWQC 2018


Dates : 6-11 July 2022, Venue : Seminar room#350, chemistry dept. Hands on session will be in Bits and Bytes Lab, Computer Centre.

6th July Opening Ceremony Speaker: Prof. Srihari
Introduction to classical mechanics :(1.5 hours)
from coordinate space to phase space. Phase space diagram for SHO, double well, etc.
Introduction to quantum mechanics (1 hour):
TDSE, introduction to propagators, representations (Schrodinger, interaction, Heisenberg), approximations.
Lunch Flash presentations by participants (3+2 min talk) Speaker Prof. Anirban
Introduction to quantum mechanics :(1 hour)
matrix formulation. Basis sets. Exponential scaling
Born-Oppenheimer approximation and beyond (1.5 hours):
writing exact wavefunction as sum of product of electronic and nuclear wavefunctions, origin of derivative coupling, BO approximation and separation of timescales.
1 hour Flash presentations by participants (3+2 min talk)
0.5 hour: Discussion session
7th July - Speaker: Prof. Mahapatra
Multimode vibronic dynamics 1: DVR grid,split operator, examples: free particle, SHO, etc
Lunch Speaker Prof. Mahapatra
Multimode vibronic dynamics 2: flavor of modern methods with applications (MCTDH, etc) (14:00-16:30)
Flash presentations by participants (3+2 min talk) (16:30-17:30) Hands on - Exact QD simulations
Python codes that can evolve exact quantum wavepackets on 1D energy surfaces
8th July - Speaker: Prof. Sasidhar
Introduction to molecular dynamics simulation methodology : (1.5 hours)
Basics of molecular dynamics (MD) simulations. Verlet and Leap Frog algorithms. Periodic boundary conditions. Introduction to ideas like minimum image convention, cut-off length, neighbour list etc. Classical potential energy functions used in simulations ( Force Field) and how temperature is maintained in a simulation.
Application of molecular dynamics simulations to peptides and proteins in the context of protein folding and dynamics: (1.5 hours)
MD simulations on some small peptides/proteins to understand protein folding. We will illustrate how quantities like radius of gyration, hydrogen bonds, root mean square deviations are used to characterize peptide folding and dynamics.
Lunch Flash presentations by participants (3+2 min talk) Speaker: Prof. Srihari
Transition state theory :(3 hours)
Need for rate theory. Deriving TST result as a flux across dividing surface from a phase space perspective and the underlying assumption. Comparing to the statistical mechanical result.
Hands on - MD (2.5 hours)
Learning use of freely available software to run a MD simulation. How to generate initial conditions and equilibration will be discussed.
9th July - Speaker: Prof. Srihari
RRKM theory :(2 hours)
Assumptions involved and relations to ergodicity and IVR.
Lunch Tutorial: Problem solving session/interaction with speakers Speaker: Prof. Anirban
Introduction to mixed quantum-classical dynamics : (2.5 hours)
Breakdown of BO approximation. Ehrenfest dynamics as a mean field approach. Derivation of Ehrenfest approach, explicitly showing derivative coupling. (1 hour) Failures of Ehrenfest (lack of detailed balance), fewest switches surface hopping (FSSH), derivation of hopping probabilities, overall algorithm (1.5 hours)
Free evening.
10th July - Speaker: Prof. Anirban
More on FSSH :(2 hours)
Nunaces of FSSH :(1hours):

Time reversibility and detailed balance, frustrated hops, and decoherence. Electronic structure and dynamics (1 hour) (depending on availability of time)
Lunch Tutorial : Problem solving session/interaction with speakers Speaker: Prof. Adhikari
Theory of excited states: fundamentals and applications :
Hands on - FSSH :(2.5 hours)
Demonstration of usage of freely avaialbe software to run FSSH simulations.
11th July - Speaker: Prof. Adhikari
Reaction dynamics on adiabatic and diabatic potential energy surfaces
Lunch Tutorial solutions by students (2 hours) Concluding remarks and end of workshop -


Professor Y.U.Sasidhar
Department of Chemistry, IIT Bombay

Professor A. Hazra

Professor K. Srihari
Department of Chemistry, IIT Kanpur

Professor S. Adhikari
IACS, Kolkata

Professor S. Mahapatra
University of Hyderabad


Registration will be limited to 40 participants.
Deadline: 15th June.

Registration link.

Workshop fees : Rs. 5000
Note: Workshop fees does not include accommodation and meals.

Option fees:
Hostel accommodation in shared room for 6 days (5-11 July): Rs. 1800 (Rs. 300/night)
Meals are available across campus in multiple mess and restaurants.

We will confirm your registration by 18th June. Please do NOT pay until your registration is confirmed.

Organisers :
Prof. Amber Jain
Prof. Achintya Dutta
Prof. Rahul Maitra

Department of Chemistry,
Indian Institute of Technology Bombay,

  Email :
   Phone : 022-2576-7151