Methods of Electronic Structure Theory

Graduate course, Spring 2024

Goals

Electronic structure methods are an indispensable set of tools for understanding the nature of chemical binding, for predicting properties of molecules and materials, and for analyzing the response of molecules to external stimuli like light. Decades of intensive research has also resulted in a large variety of methods that often confounds the users. However, they all fall under two main class of methods: wavefunction based and density function based methods. A fundamental understanding of these methods can aid researchers and practitioners of this field. To this end, this course aims to

  • understand the approximations that go into various quantum chemistry methods
  • develop a quantitative understanding of chemical binding; aspects of covalent and non-covalent bonding will be covered.
  • develop means to analyze the results of electronic structure methods, and be able to assess their use in their own routine research.

Assignments

Assignment 1 (Due on 15/02/2024)

Assignment 2 (Due on 04/03/2024)

Assignment 3 (Due on 14/03/2024)

Assignment 4 (Due on 30/04/2024)

Assignment 5 (Due on 13/05/2024)

Central Topics

  • Theories of chemical bonding

  • Mean-field and semi-empirical methods

  • Many-body problem and electron correlation

  • Approximate wavefunction methods for electron correlation

  • Introductory density functional theory

  • Concept of potential energy surface

  • Band Structure

  • Molecular properties and Intermolecular interactions

  • Modern computational tools for quantum chemistry

Suggested books

  1. Attila Szabo and Neil S. Ostlund, Modern Quantum Chemistry, Dover, 1996.

  2. Ira N. Levine, Quantum Chemistry, Pearson, 7th ed.,2016.

  3. Frank Jensen, Introduction to Computational Chemistry, Wiley, 3rd ed., 2007.

  4. Roy McWeeny, Methods of molecular quantum mechanics, Academic Press, 2nd ed., 1992.

  5. Trygve Helgaker, Paul Jørgensen, and Jeppe Olsen, Molecular electronic-structure theory, Wiley, 2000.

  6. Anthony J. Stone, Theory of Intermolecular Forces, Oxford University Press, 2nd ed., 2013.

  7. Eberhard Engel, Reiner M. Dreizler, Density Functional Theory: An Advanced Course, Springer Berlin Heidelberg, 2011.

Course Info

Prerequisites: Linear algebra and basic quantum chemistry.

Grading Policy: Assignments (30%), Midterm (35%), Final (35%).

Time: Mon, Wed, Fri 11:00 am – 01:00 pm
Office Hours: Tue, Thu 2–3 pm or set-up an appointment via email

Instructor: Vamsee Voora
Email: vamsee.voora@tifr.res.in
Office: NMR 204
TA: Poulami Chakraborty
First lecture on Jan 19th (Fri)

Avatar
Vamsee Voora
Reader