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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