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Contribution List

Displaying 40 contributions out of 40
Session: Ab-initio molecular dynamics: the Car-Parrinello Lagrangian
Session: Advanced programming techniques - I
Session: Advanced programming tecniques - II
Session: Calculation of phonon frequencies by DFPT
Session: Calculation of the electron charge density in insulating crystals. Calculation of the Hartree and XC potentials. Iterative solution of SCF equations
Session: Calculation of the total energy and of its first derivatives (atomic forces). Calculation of vibrational frequencies by the frozen-phonon method
Session: Calculation of the total energy and of its first derivatives (atomic forces)
Session: Car-Parrinello ab-initio molecular dynamics
Session: DFT, KS equations, XC functionals, SCF vs. minimization approach to the non-linear Schrodinger equation
Session: Electronic polarizability, vibartional frequencies, and other second derivatives of the energy from Density Functional Perturbation Theory (DFPT)
Session: 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
Session: Elements of computer graphics and tutoring on the XCRYSDEN graphical package
Session: Energy bands for elemental and binary semiconductor from the empirical pseudo-potential method
Session: Energy bands for free electrons
Session: Geometry optimization and molecular dynamics with ab-initio forces
Session: Hands-on tutoring on the PWSCF package: SCF and energy-vs.-volume calculations for simple elementary and binary semiconductors and metals
Session: Hands-on tutoring on the PWSCF package: calculation of phonon frequencies and other second derivatives of the total energies
Session: Hands-on tutoring on the PWSCF package: introduction and installation
Session: 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
Session: Hands-on tutoring on the PWSCF package: structural optimization
Session: Individual practice in the computer laboratory
Session: Individual practice in the computer laboratory
Session: Individual practice in the computer laboratory
Session: Individual practice in the computer laboratory
Session: Individual practice in the computer laboratory
Session: Individual practice in the computer laboratory
Session: Individual practice in the computer laboratory
Session: Individual practice in the computer laboratory
Session: Non-local pseudopotentials. Notions of ultra-soft pseudo-potentials
Session: Numerical Linear Algebra - I: factorization methods
Session: Numerical Linear Algebra - II: iterative methods
Session: Primer of electronic-structure theory - I
Session: Primer of electronic-structure theory - II
Session: SEMINARS BY PARTICIPANTS
Session: Seminars by participants
Session: Special points and smearing techniques for Brillouin zone integration
Session: Spectral methods for convolutions and partial differential equations
Session: The plane-wave pseudo-potential method
Session: The plane-wave pseudo-potential method - I
Session: hands-on tutoring on the PWSCF package: ab-initio molecular dynamics (fixed and variable cell)

Organizers

S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi