The national center for numerical simulation INFM-DEMOCRITOS, in collaboration with the Abdus Salam International Centre for Theoretical Physics (ICTP), is organizing a TUTORIAL ON THE AB-INITIO SIMULATION OF THE ELECTRONIC, STRUCTURAL AND DYNAMICAL PROPERTIES OF MATERIALS: a hands-on introduction to the ESPRESSO package (PWscf-FPMD-CP) during the period 17-21 January 2005 at the International Center for Theoretical Physics (ICTP) in Trieste.

ORGANIZERS

PROGRAM

DESCRIPTION

The numerical simulation of physical-chemical properties is rapidly reaching the traditional paradigms of scientific analysis: Theory and Experiment. In particular, first-principles calculations, based on Density Functional Theory, are one of the most promising tools, both for the accuracy and predictivity of the results, and for their applicability to a large class of systems (molecules, liquids, ordered and amorphous solids) of scientific and technological interest.

This tutorial aims to provide a practical knowledge of the scientific package ESPRESSO which allows for the numerical simulation of the electronic, structural, and dynamical properties of materials. The package, developed and distributed by the Numerical Simulation Center DEMOCRITOS, comprises the set of codes PWscf, FPMD and CP, which are fully integrated and compatible with each other. A short overview of the main theoretical concepts will be provided at the beginning of the course, but the main part of the tutorial will be devoted to the practical solution of meaningful scientific problems. The participants will be able to calculate many properties of materials and to graphically inspect their results. Moreover, the participants will also be instructed to install the codes on their own computers and to solve the main technical problems related to the usage of a highly structured scientific software like ESPRESSO.

ARGUMENTS OF THE TUTORIAL

• Introduction to numerical simulations based on density functional theory.
• Description of the features of the ESPRESSO package.
• Installing ESPRESSO.
• Introduction to the basic use of the electronic structure methods: Input/Output, use of the executables on parallel and serial machines, analysis of practical examples.
• Introduction to molecular dynamics based on the Car-Parrinello method and related practical examples.
• Advanced use of PWscf for the solution of selected problems: NEB simulations for the calculation of rare events, vibrational properties (by density functional perturbation theory), magnetic properties, complex band structures and ballistic conductance.
  

TEACHERS

S. Baroni, F. Baletto, N. Binggeli, C. Cavazzoni, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, P. Giannozzi, T. Kokalj, M. Peressi, C. Sbraccia, S. Scandolo, A. Smogunov.

INTENDED AUDIENCE

Students and researchers interested in approaching first principles calculations (without specific experience in scientific calculations), or who wish to acquire specific practical know-how about the ESPRESSO package. The number of participants is limited: participants will receive confirmation by 15 December 2004.

PREREQUISITES

Basic knowledge of quantum mechanics and of solid state physics. Basic knowledge of UNIX. The tutorial will be held in english.

FELLOWSHIPS AND REGISTRATION

There is no registration fee to attend this tutorial, but travel and subsistence expenses are borne by the participants (sharing a double room at ICTP guest-house costs 13 Euro/night).
A limited number of INFM-DEMOCTRITOS fellowships will be assigned to selected candidates to partially cover travel and living expenses. Applicants are requested to send a curriculum vitæ to sabrina@sissa.it within 3 December 2004.

TOTAL ENERGY

All the tutorial participants are strongly encouraged to attend the "12th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods", that will be held in Trieste form 13 to 15 January 2005.
For information and registration (within 15 November 2004), please see


TOTALENERGY-XII
ICTP Agenda