The regional laboratory INFM-SLACS (www.slacs.it) in collaboration with the national center for numerical simulation INFM-DEMOCRITOS (www.democritos.it), is organizing a TUTORIAL ON THE AB-INITIO SIMULATION OF THE ELECTRONIC, STRUCTURAL AND DYNAMICAL PROPERTIES OF MATERIALS: a hands-on introduction to the quantum-ESPRESSO package during the period 26-30 September 2005 at the regional laboratory SLACS in Cagliari.

ORGANIZERS

PROGRAM

DESCRIPTION

This tutorial aims at providing a practical knowledge of the scientific package quantum-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 CPV, 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 taught how 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 quantum-ESPRESSO.

TOPICS

• Introduction to numerical simulations based on density functional theory.
• Description of the features of the quantum-ESPRESSO package.
• Installing quantum-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 energy barriers, vibrational properties (by density functional perturbation theory), magnetic properties, complex band structures and ballistic conductance.

TEACHERS

INTENDED AUDIENCE

Students and researchers interested in approaching atomic-scale simulations of matter using density-functional theory (no prior specific experience in scientific calculations is required), or who wish to acquire specific practical know-how about the quantum-ESPRESSO package. The number of participants is limited to 30.

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

SLACS will contribute to the expenses by covering the participation fee and the lodging (half board). To apply send a CV to <workshop@dsf.unica.it> before July 1st, 2005. Participants will receive confirmation by July 5th, 2005.