MADNESS

Multiresolution Adaptive Numerical Environment for Scientific Simulation

Summary

MADNESS provides a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multi-resolution analysis and novel separated representations.

There are three main components to MADNESS. At the lowest level is a new petascale parallel programming environment that increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as MPI and Global Arrays. The numerical capabilities built upon the parallel tools provide a high-level environment for composing and solving numerical problems in many (1-6+) dimensions.

Finally, built upon the numerical tools are new applications with initial focus upon chemistry, atomic and molecular physics, material science, and nuclear structure.

User documentation can be found on readthedocs.

Developer documentation generated by doxygen can be found here.

Here’s a video about MADNESS.

Funding

The developers gratefully acknowledge the support of:

• The Department of Energy, Office of Science, Office of Basic Energy Sciences “Numerically-Exact Relativistic ManyBody Electronic Structure of Heavy Elements” grant DE-SC0022327 ((Valeev, Virginia Tech, PI).

• The EPEXA project, currently supported by the National Science Foundation under grants 1931387 at Stony Brook University, 1931347 at Virginia Tech, and 1931384 at the University of Tennesse, Knoxville.

• The TESSE project, supported by the National Science Foundation under grants 1450344 at Stony Brook University, 1450262 at Virginia Tech, and 1450300 at the University of Tennesse, Knoxville.

• The Department of Energy, Office of Science, Office of Basic Energy Sciences and Office of Advanced Scientific Computing Research, under contract DE-AC05-00OR22725 with Oak Ridge National Laboratory.

• The National Science Foundation under grant 0509410 to the University of Tennessee in collaboration with The Ohio State University (P. Sadayappan). The MADNESS parallel runtime and parallel tree-algorithms include concepts and software developed under this project.

• The National Science Foundation under grant NSF OCI-0904972 to the University of Tennessee. The solid state physics and multiconfiguration SCF capabilities are being developed by this project.

• The National Science Foundation under grant NSF CHE-0625598 to the University of Tennessee, in collaboration with UIUC/NCSA. Some of the multi-threading and preliminary GPGPU ports were developed by this project.

• The Defense Advanced Research Projects Agency (DARPA) under subcontract from Argonne National Laboratory as part of the High-Productivity Computer Systems (HPCS) language evaluation project.