Chemistry in many dimensions

Robert Harrison
Oak Ridge National Laboratory

Robert J. Harrison, George I. Fann, Takeshi Yanai, Martin Mohlenkamp, Fernando Perez and Gregory Beylkin

I will describe MADNESS, our new framework for multiresolution adaptive numerical scientific simulation, and its application to molecular electronic structure in three and six dimensions. Central to this sucess has been the development of separated representations for both functions and operators. Multiscale (sub-linear-scaling) direct computation of chemical energy differences will also be discussed.

Presentation (PDF File)

Back to MGA Workshop II: Multiscale Geometry in Scientific Computing