Programme
Mon 19 Jan - HPC workshop
08:30-09:45 Registration (Lobby of the Building at Republica 239)
09:45-10:00 Introduction (Republica 250, Room R-4-301)
10:00-10:45 Introduction to HPC and Cluster computing (S.C.), (Republica 250, Room R-4-301)
10:45-11:00 Break
11:00-11:45 Introduction to Linux (S.C.)
11:45-12:45 Laboratory: Crash Course on Linux
12:45-14:00 Lunch Break
14:00-14:45 Floating Points Numbers: How to work with them correctly and efficiently (S.C.)
14:45-15:45 From Source Code to Executable: Processing / Compiling / Linking / Makefiles (S.C.)
15:45-16:00 Break
16:00-17:00 Laboratory: Install compilers and programming tools on your workstation
17:00-18:00 Laboratory: Test Compilers on IEEE floating point arithmetic
Tue 20 Jan - HPC workshop
9:00-9:45 Modern architectures for HPC computation
9:45-10:45 Using compilers and Profiles to Optimize your Code for performance
10:45-11:00 Break
11:00-11:45 Mathematical Libraries
11:45-12:30 Parallel Computing with Linux: the cluster approach
12:30-14:00 Lunch Break
14:00-14:45 Introduction to MPI
14:45-15:45 General Introduction to MPI
15:45-16:00 Break
16:00-18:00 Laboratory: Optimize simple code provided by lab || Play with mathematical libraries
Wed 21 Jan - HPC workshop
9:00-10:00 The art of benchmarking
10:00-10:45 Laboratory
10:45-11:00 Break
11:00-12:45 Laboratory
12:45-14:00 Lunch Break
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Wed 21 Jan - Materials wokshop
14:00-14:25 Welcome
14:25-15:10 Opening Talk. S. Scandolo
15:10-15:40 coffee break
15:45-16:20 E. Holström
16:20-16:55 J. Fernandez
16:55-17:30 P. Giannozzi
17:30-18:05 J. Lasave
Thu 22 Jan - Materials wokshop
9:00-9:45 F. Busnengo
Adsorption of diatomic molecules on metal surfaces from first principles
9:45-10:30 A.J.R. da Silva
Ab Initio calculations of transport properties of large, disordered one-dimensional systems
10:30-11:00 coffee break
11:00-11:35 A. Janotti
Doping and defects in oxide semiconductors
11:35-12:10 R. H. Miwa
Bismuth on silicon surface and the formation of iron-silicide (self-organized) stripes
12:10-12:45 J. Henriquez
12:45-14:00 Lunch
14:00-14:35 R. Migoni
Ab-initio supported model simulation of ferroelectric materials
14:35-15:10 D. Scherlis
First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
15:10-15:45 coffee break
15:45-16:20 J. Osorio
Magnetism, percolation and doping in oxides
16:20-16:55 E. Menendez
Ab initio molecular dynamics of CdTe oxides
16:55-17:30 A. Hernandez
Ab initio calculations in novel superconductors
17:30-18:05 Free
Fri 23 Jan - Materials workshop
9:00-9:45 M. Segovia
DFT on atmospheric chemistry
9:45-10:30 D. Gonzalez
Nanobiology -The Next Frontier for Molecular Simulations
10:30-11:00 coffee break
11:00-11:35 G. Gutierrez
Ab-initio molecular dynamics for amorphous alumina and spin dynamics for magnetic systems
11:35-12:10 R. Arratia
Luminescent Clusters for new materials. A relativistic DFT study
12:10-12:45 W. Orellana
Self-organized Fe nanowires on semiconducting surfaces
12:45-14:00 Lunch
14:00-14:35 S. Fabris
Understanding the structure and function of self-assembled organometallic nanomaterials by computer modeling
14:35-15:10 J. Montoya
New materials from high pressure
15:10-15:45 coffee break
15:45-16:20 G. Miño
Vibrational and electronic properties of nucleophile/electrophile pairs inside capped carbon nanotubes
16:20-16:55 poster session
16:55-17:30 poster session
17:30-18:05 poster session
Mon 26 Jan - Quantum-Espresso tutorial
* = Computer Lab, otherwise Lecture Room
9:00- 9:15 Welcome and Introduction
9:15- 9:45 Introduction to Quantum-Espresso (PG)
9:00-10:45 Description of relevant input variables (SdG)
10:45-11:00 break
11:00-12:45 * Installation of Quantum-Espresso and xcrysden (PG)
12:45-14:00 break
14:00-15:45 * Basic scf calculations (SdG)
15:45-16:00 break
16:00-18:00 * Basic scf calculations (SdG)
Tue 27 Jan - Quantum-Espresso tutorial
9:00-10:45 * Basic postprocessing and visualization of results (SF)
10:45-11:00 break
11:00-11:45 * Basic postprocessing and visualization of results (SF)
11:45-12:45
12:45-14:00 break
14:00-15:45 Ultrasoft Pseudopotentials, k-points, broadening (SdG)
15:45-16:00 break
16:00-18:00 * Calculations in metals and magnetic systems (SdG)
Wed 28 Jan - Quantum-Espresso tutorial
9:00-10:45 * Forces, Supercells, structural optimization (SF)
10:45-11:00 break
11:00-12:45 * Data analysis and plotting (SF)
12:45: Foto oficial
12:45-14:00 break
14:00-15:45 * Nudged Elastic Band (SF)
15:45-16:00 break
16:00-17:00 Parallel computing (PG)
17:00-18:00 * A simple example of a parallel run (PG)
Thu 29 Jan - Quantum-Espresso tutorial
9:00-10:45 Introduction to Density-Functional perturbation theory (PG)
10:45-11:00 break
11:00-12:45 * Calculation of phonon dispersions in simple semiconductors (PG)
12:45-14:00 break
14:00-15:45 * Advanced phonon calculations (PG)
15:45-16:00 break
16:00-18:00 Molecular dynamics: introduction (SS)
Fri 30 Jan - Quantum-Espresso tutorial
9:00-10:45 * Molecular dynamics: simple examples (SS)
10:45-11:00 break
11:00-12:45 * Molecular dynamics: more examples (SS)
12:45-14:00 break
14:00-15:45 * Questions from the audience (SS/SF)
15:45-16:00 break
16:00-18:00 Conclusion
Locations:
Registration. Republica 239. Lobby.
Advanced Workshop. Republica 239. Auditorium Andres Bello.
Lectures (HPC and Espresso Tutorial). Republica 250, Lecture Room 301.
Lab sessions of High Performance Computing and Espresso Tutorial. Republica 230. Labs 101 and 102.
Secretary. Sazie 2315 (corner with Republica), Ground Level. Departamento de Física