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  • 1
    Electronic Resource
    Electronic Resource
    Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5598-5603 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This article presents a new algorithm to solve the coordinate transformation problem of molecular geometry optimization. The algorithm is very fast and its CPU time consumption scales linearly with the system size. It makes use of the locality of internal coordinates by efficient sparse matrix techniques. The new algorithm drastically reduces the time needed for coordinate transformations as demonstrated by test calculations on polyalanine and carbone nanotube systems: for a 2000 atom system it requires just seven seconds, instead of the hours consumed by traditional schemes. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1290611
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  • 2
    Electronic Resource
    Electronic Resource
    Linear scaling density matrix search based on sign matrices (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6035-6041 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents a new approach to the linear scaling evaluation of density matrices in electronic structure theory. The new approach is based on the iterative computation of a special matrix function, the sign of the matrix and its performance is compared to that of some other methods developed for similar purpose. One particular variant of the sign approach turned out to be very competitive with other linear scaling density matrix evaluation algorithms, in terms of computational time and accuracy. It is also shown that a special damping technique greatly improves the stability of self-consistent field (SCF) calculations when using density matrix purification and sign methods. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1308546
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  • 3
    Electronic Resource
    Electronic Resource
    An efficient method for the coordinate transformation problem of massively three-dimensional networks (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 9747-9753 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new and efficient algorithm is presented for the coordinate transformation problem of massively three-dimensional networks formed, e.g., by the atoms of crystal fragments or molecular clusters. The new algorithm is based on a divide-and-conquer technique to perform iterative coordinate transformation, applicable even for three-dimensional networks, with linear scaling memory and near linear scaling CPU time requirements. The new algorithm proved to be very fast in the coordinate transformation problems and geometry optimization of diamond fragments, water clusters, globular proteins, and proteins in solvent. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1370534
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