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Title: MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

We present MADNESS (multiresolution adaptive numerical environment for scientific simulation) that is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods with guaranteed precision that are based on multiresolution analysis and separated representations. Underpinning the numerical capabilities is a powerful petascale parallel programming environment that aims to increase both programmer productivity and code scalability. This paper describes the features and capabilities of MADNESS and briefly discusses some current applications in chemistry and several areas of physics.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [5] ;  [7] ;  [8] ;  [5] ;  [9] ;  [3] ;  [10] ;  [11] ;  [12] ;  [1] ;  [13] ;  [12] ;  [14] ;  [15] more »;  [1] ;  [1] ;  [4] ;  [12] ;  [16] ;  [17] ;  [14] « less
  1. Stony Brook Univ., NY (United States)
  2. Univ. of Colorado, Boulder, CO (United States)
  3. Institut fur Chemie, Humboldt-Universitat zu Berlin (Germany)
  4. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States). Department of Chemistry
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  6. Florida State Univ., Tallahassee, FL (United States). Department of Chemistry and Biochemistry
  7. Parallel Computing Lab, Intel Corporation, Portland, OR (United States)
  8. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
  9. LinkedIn, Mountain View, CA (United States)
  10. Univ. of Delaware, Newark, DE (United States). Department of Mathematical Sciences
  11. Peking University, Beijing (China). State Key Laboratory of Nuclear Physics and Technology, School of Physics
  12. Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility
  13. Univ. of Washington, Seattle, WA (United States). Department of Physics
  14. Toyohashi University of Technology (Japan). Computer Science and Engineering
  15. Louisiana State University, Baton Rouge, LA (United States)
  16. LaSierra University, Riverside, CA (United States). Department of Physics
  17. Institute for Molecular Science, Okazaki (Japan). Theoretical and Computational Molecular Science
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
SIAM Journal on Scientific Computing
Additional Journal Information:
Journal Volume: 38; Journal Issue: 5; Journal ID: ISSN 1064-8275
Publisher:
SIAM
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; MADNESS; environment; multiresolution analysis; wavelets
OSTI Identifier:
1338540