Details of ID5201 (Spring 2021)
| Level: 5 | Type: Theory | Credits: 1.0 |
| Course Code | Course Name | Instructor(s) |
|---|---|---|
| ID5201 | Modern Density Functional Theory | Goutam Dev Mukherjee, Swastika Chatterjee, Tanusree Saha Dasgupta |
| Preamble |
|---|
| Participants: PhD students, IPhD students, 4 th /5 th year BSMS students
Course Hours: 12 Taught by: Dr. Tanusri Saha Dasgupta, SNBNCBS, Kolkata Concerned instructor-in-charge: Prof. Goutam Dev Mukherjee, DPS & Head NCHPS |
| Syllabus |
|---|
| Many-body Hamiltonian, Single-electron approximation, Hartree method (variational method,
self-consistent field solution), Hartee-Fock theory and its application to free electron gas, Exchange and Correlation energy, Motivation for density based methods, Thomas-Fermi model, Modern density functional theory (DFT): Hohenberg-Kohn theorem, Kohn-Sham equations, DFT based different first-principles methods, Gaussian and Plane wave basis, Hand on applications of DFT using Quantum ESPRESSO and VASP simulation package. |
| References |
|---|
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 | MR | 2 | Not Allowed |
| 5 | MR | 4 | Not Allowed |
| 6 | MS | 10 | Not Allowed |
| 7 | MS | 4 | Not Allowed |
| 8 | MS | 6 | Not Allowed |
| 9 | MS | 8 | Not Allowed |
| 10 | RS | 1 | Not Allowed |
| 11 | RS | 2 | Not Allowed |