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.
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