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Indian Institute of Technology, Kharagpur

Approximate Methods in Quantum Chemistry

Indian Institute of Technology, Kharagpur and NPTEL via Swayam

Overview

This course will introduce students to various approximate techniques in quantum chemistry. In particular, a thorough mathematical and physical foundation will be laid for variational principle, perturbation theory, and self-consistent field method. The strengths and weaknesses of the techniques will be discussed and each technique will be illustrated by examples from chemical bonding and molecular spectroscopy. Several applications of these methods will be discussed in the assignments
INTENDED AUDIENCE :
CMSc (Chemistry) students and Chemistry PhD students interested in theoretical and computational chemistry research.PREREQUISITES : Introductory Quantum ChemistryINDUSTRIES SUPPORT :None

Syllabus

COURSE LAYOUT

Week 1 Review of quantum mechanics
Week 2 Variational principle
Week 3 Chemical bonding
Week 4 Perturbation theory
Week 5 Many electron systems
Week 6 Self-consistent field method
Week 7 Hartree-Fock-Roothan method
Week 8 Time-dependent perturbation theory

Taught by

Prof Sabyashachi Mishra

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