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March 16, 2012

Speaker: Dr. A.I. Shkrebtii / Chkrebtii

Title: Recipes for cooking modern materials. Ingredients: ab-initio molecular dynamics, supercomputer, dozens of CPUs and some physics

Abstract: In the presentation I will discuss in simple terms application of the so-called Ab-Initio (or First Principles) Molecular Dynamics (AIMD), which evolved last two decades as extremely powerful tool for everything, including Physics, Chemistry, Biology, Medicine and others. It is based on a combination of advances in physics, numerical methods, parallel computing, and visualization. I will demonstrate the application of the method for technologically important systems such as three dimensional crystalline and amorphous silicon, as well as two dimensional graphene and graphane films, all modified by a presence of hydrogen.

Biography: Prof. A. Chkrebtii is internationally renowned for his innovative research that correlate at microscopic level dynamics, electronics, and optics of modern materials and their application. He is a coauthor of two monographs and more than 100 publications in distinguished research journals (Phys. Rev. Lett., Appl. Phys. Lett., Phys. Rev. B and other). Prof. A. Chkrebtiis properties of materials in motion"" field is based on the most advanced computational techniques in solid state physics. It uniquely combines parameter-free (i) molecular dynamics to track materials properties and their evolution at the most detailed atomic level in a wide temperature range; (ii) electronic structure tools to follow distribution of an individual electron, its transitions and related single-electron chemistry; (iii) advanced signal processing techniques that extracts non-equilibrium temperature, pressure, and external radiation dependent properties, (iv) sophisticated computer visualization and (v) comprehensive description of the optical response for various materials characterization and photovoltaics. Such comprehensive combination represents a turning point in a very accurate description and understanding of the structural, dynamical and chemical properties of hydrogen in confined systems, including nano-composite materials. His recent focus is on hydrogen-bonding, ubiquitous in physical, chemical, and biological sciences.