SISSA'S CONDENSED MATTER SECTOR 

year 2009-2010

Electronic Structure

 Stefano de Gironcoli  --  SISSA-Trieste

Stefano Baroni         --     SISSA-Trieste

Andrea Dal Corso      --   SISSA-Trieste


Tentative Schedule and list of topics


Date

Time

Room

Topics
November/December
 Mon 15.30-17.00
Wed 14.30-16.00
 A
 Density Functional Theory
December/January
 Mon 15.30-17.00
Wed 14.30-16.00
 A
 Pseudopotentials
January
 Mon 15.30-17.00
Wed 14.30-16.00
 A
 Total energy of a periodic system and K-point sampling (slides)
February
 Mon 15.30-17.00
Wed 14.30-16.00
 A
 Quantum-ESPRESSO overview and installation
QE I/O description ( slides ) and simple examples ( slides , examples )
Metals and k-points (slides); forces and structural optimization (slides,examples).
February/March
Mon 15.30-17.00
Wed 14.30-16.00
A
 Density Functional Perturbation Theory




Additional reading:

on Adiabatic Approximation:
 - A.A.Maradudin in "Dynamical Properties of Solids" vol I, G.K.Horton and A.A.Maradudin Eds. p. 3-12
 - E.G.Brorman and Y.M.Kagan in "Dynamical Properties of Solids" vol I, G.K.Horton and A.A.Maradudin Eds. p. 197-201
 -J.M.Ziman "Principles of Theory of Solids" p. 200 -
 -L.J.Sham and  J.M.Ziman in "Solid State Physics" vol 15, p. 233-236
 -G.V.Chester, Advances in Physics (Phyl. Mag. Suppl.) 10, 357 (1961)

on DFT:
 -  P. Hohenberg and W. Kohn, "Inhomogeneous Electron Gas", Phys. Rev. 136, B864 (1964).
 - W. Kohn, and L.J. Sham,  "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev. 140, A1133 (1965).
 - N.D.  Mermin, "Thermal properties of the Inhomogeneous Electron Gas", Phys. Rev. 137, A1441 (1965).
- J.P. perdew, R.G. Parr, M. Levy and J.L. balduz Jr., "Density-Functional Theory for Fractional particle Number: Derivative Discontinuities of the Energy", Phys. Rev. Letters 49, 1691 (1982).
- U. von Barth, "Local-density theory of multiplet structure", Phys. Rev. A 20, 1693 (1979).
 - R.O. Jones, and O. Gunnarsson, "The density functional formalism, its applications and prospects", Rev. Mod. Phys. 61, 689 (1989).
 
on L(S)DA
 - O. Gunnarsson and B.I. Lundqvist, "Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism", Phys.Rev. B 13, 4274 (1976).

on GGA

on LDA+U

on Exact exchange in DFT

on DFPT
 - S. Baroni, P. Giannozzi, and A. Testa, "Green's Function Approach to Linear Response in Solids" , Phys. Rev. Lett. 58, 1861 (1987).
 - S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, "Phonons and related properties of extended systems from density functional perturbation theory", Rev. Mod. Phys. 73, 515 (2001).