Time dependent Quantum chemistry

By Prof. Atanu Bhattacharya | IISc Bangalore

Learners enrolled: 445

In our current course curriculum, except for time-dependent perturbation theory, physical chemistry students are not introduced to the time dependent quantum chemistry at all. This creates a big knowledge gap in students working on chemical dynamics, spectroscopy, and ultrafast spectroscopy fields. Objective of this course is to fulfil the knowledge gap not only by introducing the subject to them, but also by helping them use numerical methods to practically deal with some selected time-dependent quantum chemistry problems.

PRE-REQUISITE: Must have a fair idea of postulates of quantum mechanics (as given in Quantum Chemistry or Physical Chemistry book by McQuarrie).

INDUSRTY SUPPORT: Industries where quantum theory is extensively used.

INTENDED AUDIENCE: Physics/Chemistry UG PG students

Summary

Course Status :	Completed
Course Type :	Elective
Duration :	12 weeks
Category :	Chemistry
Credit Points :	3
Level :	Postgraduate
Start Date :	24 Jan 2022
End Date :	15 Apr 2022
Enrollment Ends :	07 Feb 2022
Exam Date :	24 Apr 2022 IST

Note: This exam date is subjected to change based on seat availability. You can check final exam date on your hall ticket.

Page Visits

Course layout

Week 1: Introduction and the Time-Dependent Schrödinger Equation (Pure and Superposition States)

Week 2: Introduction to Quantum Dynamics with Classical Mechanical Flavor (HerrinFesta Theorem and Bohmian Mechanics)

Week 3: General Principles of Time-Dependent Quantum Chemistry (Time Evolution Operator, Heisenberg and Interaction pictures)

Week 4: Time-Dependent Quantum Mechanics of Translational Motion and Wave packet Dynamics for free particle, linear potential and harmonic potential

Week 5: Time-Dependent Perturbation Theory: Light-Matter Interaction with Scalar and Vector Potential

Week 6: Time Dependent Perspective of Quantum Theory of Scattering and Chemical Reactions

Week 7: Numerical Methods in Time Dependent Quantum Chemistry (Numerical Solution to TDSE)

Week 8: Reaction Rate Processes: Transition State Theory and Beyond

Week 9: Time Correlation Function and Density Matrix Formalism

Week 10: Nonadiabatic Dynamics (Landau-Zener Dynamics, Conical Intersections, AIMS Dynamics)

Week 11: AIMS Dynamics

Week 12: Quantum Dynamical Processes in Chemistry

Books and references

Primary Book to be Followed:
Tannor, Time Dependent Quantum Chemistry
Secondary Books:
1. Cohen Tannaudji, Quantum Mechanics,
2. Schatz and Ratner, Quantum Mechanics in Chemistry

Instructor bio

Prof. Atanu Bhattacharya

IISc Bangalore

Dr. Atanu Bhattacharya was born at Matiari (Nadia, West Bengal, India), in 1983. He received the BSc degree in Chemistry from R. K. Mission Vidyamandira (Calcutta University, India) and the MSc degree in Physical Chemistry from Indian Institute of Technology, Bombay (India), in 2003 and 2005, respectively. He received the PhD degree in Physical Chemistry from Colorado State University (USA) in 2010. His doctoral research involved the time and frequency resolved spectroscopy of energetic molecules in molecular beam under supervision of Prof. Elliot R. Bernstein. In 2010, he joined Department of Chemistry, Brookhaven National Laboratory (USA) as post-doctoral fellow for studying catalytic reaction dynamics in femtosecond to picosecond time domain under supervision of Dr. Nicholas Camillone III. Then in 2012 he joined Kyoto University (Japan) as program specific researcher to work on liquid beam time resolved photoelectron spectroscopy and liquid beam X-ray absorption spectroscopy under supervision of Prof. Toshinori Suzuki. In 2013, he joined Indian Institute of Science (Bangalore, India) as assistant professor at the Department of Inorganic and Physical Chemistry. Currently, he is specializing in Attosecond Chemistry, Femtosecond Chemistry of Catalysis and Explosives and Femtosecond X-ray Spectroscopy. He has been teaching “ultrafast optics and spectroscopy in physical chemistry” course at Indian Institute of Science for several years.

Course certificate

The course is free to enroll and learn from. But if you want a certificate, you have to register and write the proctored exam conducted by us in person at any of the designated exam centres.

The exam is optional for a fee of Rs 1000/- (Rupees one thousand only).

Date and Time of Exams: 24 April 2022 Morning session 9am to 12 noon; Afternoon Session 2pm to 5pm.

Registration url: Announcements will be made when the registration form is open for registrations.

The online registration form has to be filled and the certification exam fee needs to be paid. More details will be made available when the exam registration form is published. If there are any changes, it will be mentioned then.

Please check the form for more details on the cities where the exams will be held, the conditions you agree to when you fill the form etc.

CRITERIA TO GET A CERTIFICATE

Average assignment score = 25% of average of best 8 assignments out of the total 12 assignments given in the course.

Exam score = 75% of the proctored certification exam score out of 100

Final score = Average assignment score + Exam score

YOU WILL BE ELIGIBLE FOR A CERTIFICATE ONLY IF AVERAGE ASSIGNMENT SCORE >=10/25 AND EXAM SCORE >= 30/75. If one of the 2 criteria is not met, you will not get the certificate even if the Final score >= 40/100.

Certificate will have your name, photograph and the score in the final exam with the breakup. It will have the logos of NPTEL and IISc Bangalore .It will be e-verifiable at nptel.ac.in/noc.

Only the e-certificate will be made available. Hard copies will not be dispatched.

Once again, thanks for your interest in our online courses and certification. Happy learning.

- NPTEL team