Many body methods in quantum chemistry

By Prof. Sourav Pal, Prof. Achintya Kumar Dutta | IIT Bombay

Learners enrolled: 273 | Exam registration: 10

ABOUT THE COURSE : The course deals with the fundamental of many-body methods. We are going to derive equations starting from postulates and discuss their implication in calculation of structure, property and spectra of atoms and molecules. The course will help students working in computation physics and chemistry to make sense of their computed results.

INTENDED AUDIENCE : Senior Bachelor, Master and Ph.D. students.

INDUSTRY SUPPORT : Schrodinger Inc, Gaussian Inc.

Summary

Course Status :	Completed
Course Type :	Elective
Duration :	12 weeks
Category :	Chemistry
Credit Points :	3
Level :	Undergraduate/Postgraduate
Start Date :	22 Jan 2024
End Date :	12 Apr 2024
Enrollment Ends :	05 Feb 2024
Exam Registration Ends :	16 Feb 2024
Exam Date :	28 Apr 2024 IST

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

Page Visits

Course layout

Week 1:
Lecture 1 :Overview of basics of quantum Mechanics
Lecture 2 : Introduction to slater determinants
Lecture 3 : Form of the exact wave function

Week 2:
Lecture 4 : Variation Method
Lecture 5: Slaters Rules for Matrix elements
Lecture 6: Expectation value of Hamiltonian in single Determinant

Week 3:
Lecture 7: Derivation of Hartree Fock equation
Lecture 8: Derivation of Canonical Hartree Fook equation
Lecture 9: Orbital Energies and their interpretation

Week 4:
Lecture 10: Spin Integrated from of Hartree Fock equation for closed shell systems
Lecture 11: Hartree Fock Roothaan Equation and introduction of symmetry of two electron integrals
Lecture 12: Expression of Fock in terms of atomic integrals

Week 5:
Lecture 13: Roothaan equation in orthonomalized basic
Lecture 14: Change density bond order matrix population analysis
Lecture 15: Dipole moment introduction of basis set

Week 6:
Lecture 16 : Details of Basic sets
Lecture 17: Brillouins Theory
Lecture 18: Dissociation of Hydrogen Molecule RHF Problem

Week 7:
Lecture 19 : Inadequacies of Restricted Hartree Fook
Lecture 20: Introduction to Correlation energy
Lecture 21: Hartree Fook Perturbation Theory

Week 8:
Lecture 22: Derivation of first order perturbation wave function for ground state
Lecture 23: Derivation of second order Perturbation energy
Lecture 24: Physical Insight of pair correlation theory

Week 9:
Lecture 25: Introduction to configuration interaction method
Lecture 26: Configuration interaction method structure of Hamiltonian matrix
Lecture 27: Configuration interaction with only excited configuration

Week 10:
Lecture 28: Configuration interaction DCI in matrix from and single + double CI
Lecture 29: D-CI for Non - Interacting Hydrogen Molecules
Lecture 30: Size Consistency problem and N-dependence of D-CI correlation Energy

Week 11:
Lecture 31: Introduction to Second quantization
Lecture 32: Anti communication rules of second quantizes operates and operators in second quantization
Lecture 33: Diagrammatic representation of perturbation energy

Week 12:
Lecture 34: coupled cluster method
Lecture 35: Static correlation and introduction to multi-reference problem
Lecture 36: Introduction to MCSCF based methods

Books and references

1. Quantum Chemistry (7th Edition) By Ira N. Levine.
2. Modern Quantum Chemistry By Attila Szabo and Neil S. Ostlund.
3. Many-Body Methods in Chemistry and Physics By Isaiah Shavitt and Rodney J. Bartlett
4. Molecular Electronic-Structure Theory By Trygve Helgaker, Poul Jorgensen and Jeppe Olsen

Instructor bio

Prof. Sourav Pal

IIT Bombay

Prof. Sourav Pal is a Professor and Head of the Department of Chemistry, Ashoka University. Previously he served as Visiting Professor of Ashoka and was the Director of Indian Institute of Science Education and Research (IISER) Kolkata for five years from Oct 12, 2017 to Oct 11, 2022. He was also the Professor of Indian Institute of Technology (IIT) Bombay from June 1, 2015 to May 31, 2020. Prior to joining IIT Bombay, he was the Director of CSIR-National Chemical Laboratory (NCL), Pune and worked at NCL Pune for almost 33 years. He was instrumental in setting up Electronic Structure Theory Group at NCL He is a distinguished theoretical chemist and has contributed to methodological and conceptual developments on many-body electronic structure theory, to the area of density based chemical reactivity, as well as to catalytic and hydrogen storage materials using computational material science.

Prof. Achintya Kumar Dutta

Prof. Achintya Kumar Dutta is an associate Professor in the department of Chemistry at IIT Bombay. His primary research interest is on development of lower scaling wave-function based methods within the domain of relativistic quantum chemistry. He has published 51 papers to date and lead authors of the quantum chemistry software package ORCA and BAGH.

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: 28 April 2024 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 IIT Bombay .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