Details of ID5201 (Spring 2021)
Level: 5 | Type: Theory | Credits: 1.0 |
Course Code | Course Name | Instructor(s) |
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ID5201 | Modern Density Functional Theory | Goutam Dev Mukherjee, Swastika Chatterjee, Tanusree Saha Dasgupta |
Preamble |
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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 |
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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 |
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Course Credit Options
Sl. No. | Programme | Semester No | Course Choice |
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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 |