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LMGP Seminar : Dr. A. Pasturel - From Quantum Mechanics to Materials Science

Publié le 17 octobre 2013
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2 décembre 2013
Monday, 10:00 am - LMGP Conference room - 2nd floor

As part of a session on Mathematical modeling and numerical simulation, for the study of materials properties and materials elaboration

LMGP (UMR 5628 CNRS / Grenoble INP)
3 parvis Louis Néel - 38000 Grenoble

Accès : TRAM B arrêt Cité internationale

Free entrance - No registration 
Pasturel.jpg

Pasturel.jpg

Dr. Alain-Louis PASTUREL

Directeur de recherche au CNRS, Lab. SIMAP, Université Grenoble Alpes
Directeur scientifique "Materiaux et génie des procédés" de Grenoble INP

From Quantum Mechanics to Materials Science

Abstract
With the rapid development of advanced technologies in all areas, from light-weight constructions in aircraft industries over large-scale integration in microelectronics to the chemical and biomedical industries, advanced materials science is confronted to the need for an increasingly precise control of final product properties and the creation and design of new materials to meet specific demand. In parallel with this need, it has come to recognition that it can be met efficiently only by achieving a thorough understanding of how atomic, molecular, and mesoscopic features influence macroscopic behaviour. Quantum mechanical calculations provide a mean to model atomic interactions and chemical reactions on a microscopic scale.  Methods based on statistical mechanics and on continuum mechanics can use this information as input to investigate the mesoscopic and macroscopic behaviour.

The last decades have witnessed important theoretical and algorithmic advances in the theory of condensed matter and in quantum chemistry. Together with the revolution that has occurred in computer technology, these advances enable us to bridge the gap between fundamental materials science and materials engineering.   

In a first part, I will present an overview on the methodology on which modern atomistic computational materials science is based. Then, I will discuss exemplary applications, their choice being largely influenced by personal interest. 

Short Bio
Alain Pasturel holds an engineering degree from the Ecole Nationale Supérieure de Chimie de Paris and a doctorate degree in 1983. He spent fifteen years at the Joseph Fourier University of Grenoble in the field of physics theoretical and numerical.
In 1997, he received the Silver Medal of the CNRS for his research on quantum engineering and he joined the SIMAP laboratory when it has been created, in 2007. Today it is Deputy Director of labex CEMAM, Director of the International Laboratory ICCMS Technological University of Hanoi and Scientific Director "Materials and Process Engineering" at Grenoble Institute of Technology.
 

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mise à jour le 22 octobre 2013

  • Tutelle CNRS
  • Tutelle Grenoble INP
Univ. Grenoble Alpes