MADNESS
Encyclopedia
MADNESS
is a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multiresolution analysis
and separated representations.
There are three main components to MADNESS. At the lowest level is a petascale parallel programming environment that aims to increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as the message-passing interface (MPI) and Global Arrays
(GA). 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. It is open source
, has an object-oriented design, and is created from the beginning as a parallel processing
program for computers with up to millions of cores running already on the Cray XT5
at Oak Ridge National Laboratory
and the IBM Blue Gene at Argonne National Laboratory
.
MADNESS' chemistry capability includes Hartree–Fock and density functional theory
.
is a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multiresolution analysis
Multiresolution analysis
A multiresolution analysis or multiscale approximation is the design method of most of the practically relevant discrete wavelet transforms and the justification for the algorithm of the fast wavelet transform...
and separated representations.
There are three main components to MADNESS. At the lowest level is a petascale parallel programming environment that aims to increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as the message-passing interface (MPI) and Global Arrays
Global Arrays
Global Arrays, or GA, is the library developed by scientists at Pacific Northwest National Laboratory for parallel computing. GA provides a friendly API for shared-memory programming on distributed-memory computers for multidimensional arrays...
(GA). 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. It is open source
Open source
The term open source describes practices in production and development that promote access to the end product's source materials. Some consider open source a philosophy, others consider it a pragmatic methodology...
, has an object-oriented design, and is created from the beginning as a parallel processing
Parallel processing
Parallel processing is the ability to carry out multiple operations or tasks simultaneously. The term is used in the contexts of both human cognition, particularly in the ability of the brain to simultaneously process incoming stimuli, and in parallel computing by machines.-Parallel processing by...
program for computers with up to millions of cores running already on the Cray XT5
Cray XT5
The Cray XT5 is an updated version of the Cray XT4 supercomputer, launched on November 6, 2007. It includes a faster version of the XT4's SeaStar2 interconnect router called SeaStar2+, and can be configured either with XT4 compute blades, which have four dual-core AMD Opteron processor sockets, or...
at Oak Ridge National Laboratory
Oak Ridge National Laboratory
Oak Ridge National Laboratory is a multiprogram science and technology national laboratory managed for the United States Department of Energy by UT-Battelle. ORNL is the DOE's largest science and energy laboratory. ORNL is located in Oak Ridge, Tennessee, near Knoxville...
and the IBM Blue Gene at Argonne National Laboratory
Argonne National Laboratory
Argonne National Laboratory is the first science and engineering research national laboratory in the United States, receiving this designation on July 1, 1946. It is the largest national laboratory by size and scope in the Midwest...
.
MADNESS' chemistry capability includes Hartree–Fock and density functional theory
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
.
See also
- List of numerical analysis software
- List of quantum chemistry and solid state physics software