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  Parallelization in quantum chemistry: The MNDO code

Green, D. G., Boston, I. E., & Thiel, W. (1995). Parallelization in quantum chemistry: The MNDO code. In B. Hertzberger, & G. Serazzi (Eds.), Lecture Notes in Computer Science, Vol. 919 (pp. 880-995). Berlin: Springer. doi:10.1007/BFb0046730.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0027-C132-C Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0027-C133-A
Genre: Book Chapter

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 Creators:
Green, Daron G.1, Author
Boston, Ian E.1, Author
Thiel, Walter2, Author           
Affiliations:
1Chilworth Research Centre, University of Southampton Parallel Applications Centre, 2 Venture Road, S016 7NP, Southampton, UK, ou_persistent22              
2Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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 Abstract: This paper describes the techniques and methodologies employed during parallelization of the semi-empirical quantum-mechanical (SEQM) code MNDO, with the specific requirement that the program run efficiently on a range of distributed memory parallel platforms. We present two approaches which reflect the different ways in which this type of code are used. The central problem for one of these concerns the parallelization of a series of matrix operations of the type common to many computational applications (matrix-matrix multiplication and matrix diagonalisation). In particular, we provide one possible parallel solution which tackles the core double matrix multiplication. We discuss the preliminary results of our prototype port and indicate to what extent the parallel code can fulfill the requirements of industrial users.

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Language(s): eng - English
 Dates: 2006-02-021995
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/BFb0046730
 Degree: -

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Title: Lecture Notes in Computer Science, Vol. 919
  Other : Lect. Notes Comput. Sci.
Source Genre: Series
 Creator(s):
Hertzberger, Bob, Editor
Serazzi, Giuseppe, Editor
Affiliations:
-
Publ. Info: Berlin : Springer
Pages: - Volume / Issue: 919 Sequence Number: - Start / End Page: 880 - 995 Identifier: ISSN: 0302-9743
CoNE: https://pure.mpg.de/cone/journals/resource/954928560451