Vendredi 20 mars 2020 à 14h (salle Magat)
"Quantum Chemistry Virtual Measurements : Theory, Practice, and Lifestyle"
Résumé
Good decisions are based upon good information, which usually means good measurements. But increasingly often, information comes from computational modeling. If the prediction from a model can replace a physical measurement, it may be called a “virtual measurement.” I will recount the origin of this 20-year program at NIST and describe its basic concepts. A current example is a new strategy in quantum chemistry for computing molecular thermochemistry using multiple chemical reactions instead of only one. It illustrates that uncertainty estimation is intuition dressed in mathematical clothing. I will describe this project in some detail but with little of the clothing. The concepts of virtual measurement bring a change in culture for computational chemists and probably for many other scientists, too.
