[Aspuru-Guzik Group List] THEOCHEM TOMORROW: HEAD-GORDON

Hi AAG'ers, Tomorrow is Professor Head-Gordon's theochem talk at MIT. He is one of the emperors of electronic structure theory, so I encourage you to attend. Details below! Cheers, Nicolas *Some Advances In Density Functional Theory For Calculating And Analyzing Chemical Interactions* Wednesday 03/01/17 *4:15PM MIT Building 4*, Room 237 Prof Martin Head-Gordon University of California, Berkeley Density functional theory (DFT) is the most widely used electronic structure theory. Crucial to its future is the problem of designing functionals with improved predictive power. I shall describe a new approach to functional design, “survival of the most transferable”, and show how the resulting functionals offer unprecedented accuracy for DFT calculations of intermolecular interactions. As a counterpoint to this vital numerical development, I will discuss the challenge of obtaining physical insight into DFT calculations of intermolecular and intra-molecular interactions. We are aiming to meet this challenge with new energy decomposition analysis (EDA) methods that variationally separate interactions associated with frozen fragment electronic structure, from any spin-coupling, from induced electrostatics, and forward and backwards charge transfer.