Details of CH4210 (Spring 2020)

Level: 4 Type: Theory Credits: 4.0

Course CodeCourse NameInstructor(s)
CH4210 Advanced Quantum Chemistry Ashwani Kumar Tiwari,
Sourav Pal


  • Matrix formulation of quantum mechanics: Transformation, representations, projection
    operators, equations of motion. Operator formalism: Virial theorem, model exactly solvable systems, Tunnelling effect: square barrier, WKB approximation, electron and proton transfer.

  • Many-body problem: Many-body problem, Ant-symmetry and Slater Determinants, Variation and Perturbation methods, Born Oppenheimer approximation, Explicit derivation of Hartree and Hartree-Fock equations, Roothaan equations and introduction of basis sets STO and GTO, calculation of integrals, semi-empirical methods, Restricted versus unrestricted Hartree-Fock methods.

  • Electron correlation problem: Electron correlation problem, Configuration interaction (CI) methods, singles and doubles CI, Size-consistency and size-extensivity, N dependence, Many-body methods , perturbation theory (MP-versions), diagrammatic representations and linked cluster theorem, coupled-cluster method. Brief overview of density functional theory

Either CH3103 or PH3102

1) Elementary Quantum Chemistry, By Frank L. Pilar (Dover)
2) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory,
by: Attila Szabo, Neil S. Ostlund (Dover)
3) Introduction to Computational Chemistry, by Frank Jensen (Wiley)
4) Essentials of Computational Chemistry: Theories and Models, by Christopher J. Cramer (Wiley).

Course Credit Options

Sl. No.ProgrammeSemester NoCourse Choice
1 IP 2 Not Allowed
2 IP 4 Elective
3 IP 6 Not Allowed
4 MR 2 Not Allowed
5 MR 4 Not Allowed
6 MS 8 Elective
7 RS 1 Elective
8 RS 2 Elective