Temary

- Density Functional Theory (DFT).



Introduction: What is a Kohn-Sham calculation?



Functionals: What is a functional? Functional derivatives. Euler-Lagrange equations.



One electron systems: Variational principle, trial wave-functions.



Two electron systems: Antisymmetry, Hartree-Fock and correlation.



Many electron systems: ground state and Hartree-Fock.



Density Functional Theory: Hohenberg-Kohn theorem and Thomas-Fermi.



Kohn-Sham equations: Exchange and correlations.



The Local Density Approximation: uniform electron gas.



Exchange-correlation hole: Density matrices and holes, Hooke’s atom and Transferability of a hole.



-DFT in practice



Overview of electronic structure codes



Hands on Quantum-espresso: Plane waves; Pseudo-potential calculations: total energy,

bands, relaxations; Non-collinear calculations: magnetism and spin-orbit coupling; Density

functional perturbation theory: phonons and external fields.

Bibliography

Basic bibliography

R. Martin, "Electronic Structure: Basic Theory and Practical Methods".

Cambridge University Press, 2004.



C. Fiolhais, M. A.L. Marques, F. Nogueira (Eds.), "A Primer in Density

Functional Theory". Lecture Notes in Physics; Springer-Verlag Berlin

Heidelberg, 2003.



D.S. Sholl and J.A. Steckel, "Density Functional Theory: A practical

Introduction". Willey, 2009.



K. Burke, "The ABC of DFT". Department of Chemistry, University of

California, Irvine, 2007.



C.A. Ullrich, "Time-Dependent Density-Functional Theory: Concepts and

Applications". Oxford University Press, 2011.



N.W. Ashcroft and D. Mermin, "Solid State Physics". Saunders College, 1976.

Links

https://www.ehu.eus/aitor/irakas/dft/main.html