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Advances in the Parallelisation of Software for Quantum Chemistry Applications

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Advanced Computing

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 93))

Abstract

Density functional theory (DFT) provides some of the most important methods used in computational theory today. They allow one to determine the electronic structure of finite chemical systems, be they molecules or clusters, using a quantum-mechanical model, and exposes, thus, the great majority of the systems’ properties relevant to chemical applications. However, the numerical treatment of large chemical systems proves to be expensive, requiring elaborate parallelisation strategies.This paper presents two recent developments which aim at improving the parallel scalability of the quantum chemistry code ParaGauss. First, we introduce a new Fortran interface to parallel matrix algebra and its library implementation. This interface specifies a set of distributed data objects, combined with a set of linear algebra operators. Thus, complicated algebraic expressions can be expressed efficiently in pseudo-mathematical notation, while the numerical computations are carried out by back-end parallel routines. This technique is evaluated on relativistic transformations, as implemented in ParaGauss.The second development addresses the solution of the generalized matrix eigenvalue problem—an inherent step in electronic structure calculations. In the case the symmetry of a molecule is exploited, pertinent matrices expose a block-diagonal structure which makes the efficient use of existing parallel eigenvalue solvers difficult. We discuss a technique that uses a malleable parallel task scheduling (MPTS) algorithm for scheduling instances of parallel ScaLAPACK-routines on the available processor resources. This technique significantly improves the parallel performance of this numerical step, reducing the corresponding execution time to below 1 s in most applications considered.

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Author information

Authors and Affiliations

  1. Department of Informatics, Technische Universität München, 85748, Garching, Germany

    Martin Roderus & Hans-Joachim Bungartz

  2. Department Chemie, Technische Universität München, 85747, Garching, Germany

    Alexei Matveev

  3. Department Chemie & Catalysis Research Center, Technische Universität München, 85747, Garching, Germany

    Notker Rösch

  4. Institute of High Performance Computing, Agency of Science, Technology, and Research, 138632, Singapore, Singapore

    Notker Rösch

Authors
  1. Martin Roderus
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  2. Alexei Matveev
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  3. Hans-Joachim Bungartz
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  4. Notker Rösch
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Corresponding author

Correspondence to Martin Roderus .

Editor information

Editors and Affiliations

  1. Department of Informatics, Technische Universität München, Munich, Germany

    Michael Bader

  2. Department of Informatics, Technische Universität München, Munich, Germany

    Hans-Joachim Bungartz

  3. Department of Informatics, Technische Universität München, Munich, Germany

    Tobias Weinzierl

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Roderus, M., Matveev, A., Bungartz, HJ., Rösch, N. (2013). Advances in the Parallelisation of Software for Quantum Chemistry Applications. In: Bader, M., Bungartz, HJ., Weinzierl, T. (eds) Advanced Computing. Lecture Notes in Computational Science and Engineering, vol 93. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-38762-3_6

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