Titre : ''Development of Exchange-Correlation Functionals Based on the Correlation Factor Approach’’
Endroit : Pavillon Roger-Gaudry, salle G-415 à 11 h 00.
Cette conférence sera prononcée par Monsieur Rodrigo Wang, étudiant au doctorat du laboratoire de Matthias Ernzerhof, professeur au Département de chimie de l'Université de Montréal.
Résumé:Electronic structure theory (EST) addresses a wide range of phenomena in areas such as chemistry, physics, materials science, and biology. Since the beginning of the 20th century, after the discovery of the electron, EST has provided the language of chemistry and many of its models and tools. Quantum mechanics, developed in the 1920s provides an exact formal description of electrons through Schrodinger’s equation. However, the development of quantitative models for chemistry was hampered by the enormous complexity of Schrodinger’s equation for many-electron systems. In particular the development of density functional theory (DFT) initiated an ongoing transformation of many areas of science. Nowadays, DFT is the most used electronic structure method in computational chemistry and physics. Its applicability ranges from understanding of electron transport, investigation of catalytic and photodissociation processes, drug design and many other. The development of approximations to the exchange-correlation functional is the key objective in DFT. In this project, we construct new approximations to the exchange-correlation energy functional (EXC) based on the Correlation Factor approach (CF) which was developed. in the group of Professor Matthias Ernzerhof.
