Energy bands for elemental and binary semiconductor from the empirical pseudo-potential method

Calculation of the total energy and of its first derivatives (atomic forces)

Calculation of phonon frequencies by DFPT

Non-local pseudopotentials. Notions of ultra-soft pseudo-potentials

Elements of computer graphics and tutoring on the XCRYSDEN graphical package

Hands-on tutoring on the PWSCF package: post-processing and visualization. Electronic bands and states, electron charge densities, (local and/or projected) densities of states, STM images etc

Advanced programming techniques - I

• • 1492_1.pdf

Advanced programming tecniques - II

Hands-on tutoring on the PWSCF package: calculation of phonon frequencies and other second derivatives of the total energies

Ab-initio molecular dynamics: the Car-Parrinello Lagrangian

Car-Parrinello ab-initio molecular dynamics

Hands-on tutoring on the PWSCF package: structural optimization

hands-on tutoring on the PWSCF package: ab-initio molecular dynamics (fixed and variable cell)

The plane-wave pseudo-potential method

• • 1492_2.pdf

The plane-wave pseudo-potential method - I

• • 1492_3.pdf

Spectral methods for convolutions and partial differential equations

• • 1492_6.pdf

Hands-on tutoring on the PWSCF package: introduction and installation

Primer of electronic-structure theory - I

Primer of electronic-structure theory - II

Energy bands for free electrons

Numerical Linear Algebra - II: iterative methods

Electronic states of very large systems from iterative diagonalization or from direct systems from iterative diagonalization or from direct solution of the Ritz variational principle

DFT, KS equations, XC functionals, SCF vs. minimization approach to the non-linear Schrodinger equation

• • 1492_4.pdf

Special points and smearing techniques for Brillouin zone integration

• • 1492_5.pdf

Calculation of the electron charge density in insulating crystals. Calculation of the Hartree and XC potentials. Iterative solution of SCF equations

Electronic polarizability, vibartional frequencies, and other second derivatives of the energy from Density Functional Perturbation Theory (DFPT)

• • 1492_8.pdf

Hands-on tutoring on the PWSCF package: SCF and energy-vs.-volume calculations for simple elementary and binary semiconductors and metals

Numerical Linear Algebra - I: factorization methods

• • 1492_7.pdf

Calculation of the total energy and of its first derivatives (atomic forces). Calculation of vibrational frequencies by the frozen-phonon method

Geometry optimization and molecular dynamics with ab-initio forces