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 :
|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)
|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||-|
Registration will be limited to 40 participants.
Deadline: 15th June.
Workshop fees : Rs. 5000
Note: Workshop fees does not include accommodation and meals.
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.
Department of Chemistry,
Indian Institute of Technology Bombay,
Email : email@example.com
Phone : 022-2576-7151