Details of ID4108 (Autumn 2015)
Level: 4 | Type: Theory | Credits: 3.0 |
Course Code | Course Name | Instructor(s) |
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ID4108 | Computational Chemistry | Mousumi Das, Pradip Kumar Ghorai |
Syllabus |
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Linear algebra, Matrices, Principles of Molecular mechanics, Many electron wavefunction, Born-Oppenheimer approximation, Antisymmetry and Pauli exclusion principle, Slater Determinants, Hatree-Fock Approximation, Concepts of Basis sets, Basic principle of ab initio method, Configuration Interaction, Many-body perturbation theory, Coupled cluster theory, Density functional theory, Exchange correlation functional, Introduction to Classical Simulation, Force field, Interaction potential, Monte-carlo simulation, Molecular dynamics simulation, Hands on session related to Classical simulations, Hands on session related to quantum and classical problems. |
References |
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Attila Szabo and Neil S. Ostlund Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory, Dover Publications, New York.; (2) Errol Lewars, Computational Chemistry, Introduction to the theory and applications of Molecular and quantum mechanics (3) Ira N. Levine, Quantum Chemistry, Prentice-Hall, New Delhi. (3) Robert G. Parr and Weitao Yang, Density Functional Theory of Atoms and Molecules, Oxford Science Publications, Oxford. |
Course Credit Options
Sl. No. | Programme | Semester No | Course Choice |
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1 | IP | 1 | Not Allowed |
2 | IP | 3 | Elective |
3 | IP | 5 | Not Allowed |
4 | MR | 1 | Not Allowed |
5 | MR | 3 | Not Allowed |
6 | MS | 7 | Elective |
7 | RS | 1 | Elective |
8 | RS | 2 | Elective |