Matrix: Meng/iChem_Jacobian

Description: computational chemistry, Lingyi Meng, iChem, China

Meng/iChem_Jacobian graph Meng/iChem_Jacobian graph
(bipartite graph drawing) (graph drawing of A+A')


Meng/iChem_Jacobian

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  • Matrix group: Meng
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  • download as a MATLAB mat-file, file size: 9 MB. Use UFget(2756) or UFget('Meng/iChem_Jacobian') in MATLAB.
  • download in Matrix Market format, file size: 17 MB.
  • download in Rutherford/Boeing format, file size: 12 MB.

    Matrix properties
    number of rows274,087
    number of columns274,087
    nonzeros4,137,369
    structural full rank?yes
    structural rank274,087
    # of blocks from dmperm1
    # strongly connected comp.1
    explicit zero entries0
    nonzero pattern symmetry 98%
    numeric value symmetry 65%
    typecomplex
    structureunsymmetric
    Cholesky candidate?no
    positive definite?no

    authorL. Meng
    editorT. Davis
    date2015
    kindcomputational chemistry problem
    2D/3D problem?no

    Additional fieldssize and type
    bsparse 274087-by-1

    Notes:

    Jacobian matrix from a computational chemistry problem.            
    Lingyi Meng, Collaborative Innovation Center of Chemistry for      
    Energy Materials (iChem), Xiamen University, Fujian, China,        
    www.2011-ichem.org.  The matrix is complex, and has a sparse       
    and real right-hand-side.                                          
                                                                       
    References:                                                        
    Lingyi Meng, ChiYung Yam, SiuKong Koo, Quan Chen, Ngai Wong, and   
    GuanHua Chen, Dynamic Multiscale Quantum Mechanics/Electromagnetics
    Simulation Method, J. of Chemical Theory and Computation, 2012,    
    vol 8, pp 1190-1199, dx.doi.org/10.1021/ct200859h                  
                                                                       
    Lingyi Meng, Zhenyu Yin, ChiYung Yam, SiuKong Koo, Quan Chen,      
    Ngai Wong, and GuanHua Chen, Frequency-domain multiscale quantum   
    mechanics/electromagnetics simulation method, J. of Chemical       
    Physics 139, 244111 (2013); doi: 10.1063/1.4853635                 
    

    Ordering statistics:result
    nnz(chol(P*(A+A'+s*I)*P')) with AMD569,339,443
    Cholesky flop count4.4e+12
    nnz(L+U), no partial pivoting, with AMD1,138,404,799
    nnz(V) for QR, upper bound nnz(L) for LU, with COLAMD856,657,897
    nnz(R) for QR, upper bound nnz(U) for LU, with COLAMD1,510,779,718

    For a description of the statistics displayed above, click here.

    Maintained by Tim Davis, last updated 05-Jun-2015.
    Matrix pictures by cspy, a MATLAB function in the CSparse package.
    Matrix graphs by Yifan Hu, AT&T Labs Visualization Group.