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Title: Accurate Numerical Simulations Of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC: ALCF-2 Early Science Program Technical Report

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.
Authors:
 [1] ;  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
OSTI Identifier:
1121573
Report Number(s):
ANL/ALCF/ESP-13/6
DOE Contract Number:
AC02-06CH11357
Resource Type:
Technical Report
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
ENGLISH
Subject:
97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY