MADNESS calms chemistry on computers
Posted April 16, 2007
George Fann says there’s no hidden meaning behind the name he and his fellow researchers chose for their scientific software framework. MADNESS was a catchy play on words for Multiresolution Adaptive Numerical Scientific Simulation and, perhaps, a reflection of the project’s ambitious nature.
Unusual name aside, MADNESS could cause a stir in the scientific modeling community. The mathematical methods behind it could allow scientists to attack problems previously considered computationally impossible. They also could let scientists solve such problems with a previously unattainable level of precision.
Fann, a senior researcher at the Department of Energy’s Oak Ridge National Laboratory, is collaborating on the project with University of Colorado applied mathematician Gregory Beylkin and Robert Harrison, leader of Oak Ridge’s Computational Chemical Sciences Group.
The work, supported by DOE’s Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) program, could have uses in energy technology, drug development, and other fields.
The researchers are applying the mathematical methods encompassed in MADNESS to computational chemistry with a focus on solving the electronic structures of atoms, molecules and nanoscale systems. They’re also preparing their models to run on the next generation of high-performance computers.
Modeling in many dimensions
Scientists running such models often must limit their size. The algorithms – mathematical recipes computers use – that are practical in one dimension demand too much computer time for high-accuracy applications in the multiple dimensions needed to represent big systems of many atoms or molecules.
To do such computations, “usually you’re using a reduced model so you actually compute in three dimensions (instead of more) and you’re assuming certain things,” Fann says.
