Details of CH4212 (Spring 2025)
| Level: 4 | Type: Theory | Credits: 4.0 |
| Course Code | Course Name | Instructor(s) |
|---|---|---|
| CH4212 | Introductory DFT | Amlan Kusum Roy |
| Syllabus |
|---|
| The many-electron problem: Schrodinger equation, Interacting and non-interacting
wavefunctions, Hellman-Feynman principle, virial theorem, Overview of electronic structure methods and DFT (4 classes) Mathematical preliminary: Functionals, one and two-body operators and expectation values, Density operators, Reduced density matrices, Variational principle (4 classes) Density Functional theory: HF method and electron correlation, Uniform electron gas, ThomasFermi model, Thomas-Fermi-DiracWeizsacker model, Hohenberg-Kohn theorem, N- and vrepresentability of electron density, Kinetic energy functional (8 classes) Kohn-Sham equation, Introduction of orbitals, Local-density and X-alpha approximation (5 classes) Exchange and correlation energy and hole, Adiabatic connection, Formal properties of functionals (exact), Self-interaction correction, Gradient and generalized gradient approximation, Hybird functionals, Orbital functionals, range-separated functionals, Jacobs ladder (7 classes) Time-dependent density functional theory, Runge-Gross theorem, Linear response and excitation spectra (4 classes) Real-time TDDFT: Atoms/molecules under strong electric/magnetic field (3 classes) Applications, performance, challenges (5 classes) |
| References |
|---|
| References:
(1) Kieron Burke: The ABC of DFT, follow the links for DFT Book on http://chem.ps.uci.edu/~kieron/dft/ (2) Robert G. Parr and Weitao Yang, Density Functional Theory of Atoms and Molecules, (Oxford University Press, 1994). (3) Wolfram Koch, Max C. Holthausen, "A Chemist's Guide to Density Functional Theory" Wiley-VCH, 2001 (4) David Sholl and Janice A Steckel, "Density Functional Theory: A Practical Introduction" Wiley, 2009 |
Course Credit Options
| Sl. No. | Programme | Semester No | Course Choice |
|---|---|---|---|
| 1 | IP | 2 | Not Allowed |
| 2 | IP | 4 | Not Allowed |
| 3 | IP | 6 | Not Allowed |
| 4 | MP | 2 | Not Allowed |
| 5 | MP | 4 | Elective |
| 6 | MR | 2 | Not Allowed |
| 7 | MR | 4 | Not Allowed |
| 8 | MS | 10 | Not Allowed |
| 9 | MS | 4 | Not Allowed |
| 10 | MS | 6 | Not Allowed |
| 11 | MS | 8 | Elective |
| 12 | RS | 1 | Elective |
| 13 | RS | 2 | Elective |