Course Importance: Density-functional theory (DFT) derives from the fundamental laws of quantum mechanics and describes the behavior of electrons - the glue that holds all matter together. Understanding the behavior of electrons therefore means understanding matter. DFT is a theoretical concept that has been turned into a computational tool with enormous success in physics, chemistry, and materials science. DFT provides a parameter-free description of materials on the atomic scale and can be used to predict materials properties. This course assumes that you are familiar with the basics of DFT. It will go into more detail on the theoretical foundations of DFT, in particular the exchange-correlation functional, cover pros and cons of DFT, delve into the numerical realization of DFT, and teach the practical aspects of performing DFT calculations in hands-on tutorial sessions.

Learning Outcomes: Account for the fundamental background of DFT. explain how electron correlation is defined and how it is approximated within DFT and compare these approximations to other correlated methods. explain the Hohenberg-Kohn theorems and their application.

Course Contents: Many-body problem, Hartree-Fock equations, Thomas Fermi Model, Density functional, Kohn-Sham Theorems, Kohn-Sham equations, Exchange and Correlation, Local Density Approximation (LDA), Generalized Gradient approximation (GGA), Self-Interaction Correction (SIC), Hybrid functional, LAPW and FP-LAPW methods, Applications with Wien2K code.

Suggested Books:

1. HandBook.pdf: Density Functional Theory: Basics, New Trends, and Applications by J. Kohanoff and N.I. Gidopoulos (2003)

2. A Chemist Guide to Density Functional Theory by Wolfram Koch, Max C. Holthausen, Wiley-VCH, Second Edi (Pbk) (2001)

3. Lectures on Density Functional Theory by Andrei Postnikov; Free Science pdf.

4. ABC of DFT by Kieron Burke and friends; Free Science pdf (2007)

ASSESSMENT CRITERIA:

Sessional 20 Marks Division:  Home assignments = 6 marks + sessional tests {7 (marks before Mid Term) + 7 (marks after Mid Term)}

Mid Term exam: 30 marks

Final exam: 50 marks

Class Meetings:

M.Phil-I Self-Support: Wednesday and Thursday: 1.00 pm to 2:30 pm

Important Dates:

Commencement of Classes                                                      November 02, 2020 (Monday)

Mid Term Examination                                                            January 11 to 14, 2021 (Monday to Friday)

Final Term Examination                                                          March 01 to 05, 2021 (Monday to Friday)

Declaration of Result                                                              March 12, 2021 (Friday)