LES JEUDIS DES SCIENCES
COLLOQUIUM GENERALE
Conférence 107 Semestre XV
Materials simulation: from interpretation to prediction
John Kieffer University of Michigan, Ann Arbor
25 septembre 2008, 17:30 Auditoire B02, Campus Kirchberg
Over the past two decades computational science has evolved into a paradigm-changing research approach.
In this time, computer speed has increased nearly a million fold, while the new algorithms and numerical
methodologies that have been developed facilitate more accurate simulations and more efficient
data exploration. This progress has had a profound impact on materials research, advancing computation
from a mere means to interpret experimental data to a tool for the design and discovery of novel materials.
In this presentation I will give a brief historical overview and outlook with regards to the role of computation in science and engineering, and then present a few examples from our own research illustrating the use of materials simulation. These examples include the unveiling the nature of anomalous thermo-mechanical properties of network glasses, the prediction of new crystalline oxide phases, and a scheme for developing novel organic semiconductors for photovoltaic or solid state lighting applications based on rapid screening of candidate molecules using simulation.
