Accurate Numerical Simulations Of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC: ALCF-2 Early Science Program Technical Report
- Argonne National Lab. (ANL), Argonne, IL (United States)
In order to solve the electronic structure of large molecular systems on petascale computers using MADNESS, a numerical tool kit, are required fast and accurate implementations for linear algebra. MADNESS uses multiresolution analysis and low separation rank which translates high dimensional functions in tensor products using Legendre polynomial. The multiple tensor products make to the singular value decomposition and matrix multiplication the most intense operations in MADNESS. This work discusses the interfacing of Eigen3 as a C++ substitute of LAPACK and introduces Elemental for the diagonalization of large matrices. Furthermore, the present paper shows the performance these libraries on Blue Gene/ Q.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1121573
- Report Number(s):
- ANL/ALCF/ESP-13/6
- Country of Publication:
- United States
- Language:
- ENGLISH
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