Methods of Electronic Structure Theory

Graduate course, Spring 2020

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 in our 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.

Central Topics

  • Many-body problem and electron correlation

  • Concept of potential energy surface

  • Theories of chemical bonding

  • Mean-field and semi-empirical methods

  • Approximate ab initio methods for electron correlation

  • Introductory density functional theory

  • Molecular properties

  • Intermolecular interactions

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: Weekly assignments (30%), Midterm (35%), Final (35%).

Venue: AG80
Hours: Mon, Thu 11:30 am – 1:00 pm Office Hours: TF 2–3 pm or set-up an appointment via email

Instructor: Vamsee Voora
Email: vamsee.voora@tifr.res.in
Office: NMR 201
TA: Bibek Samal
First lecture on Jan 20th (Monday)

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Vamsee Voora
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