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Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors

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Parallel Processing and Applied Mathematics (PPAM 2019)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 12043))

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Abstract

We introduce a new algorithm that exploits the relationship between the determinants of a sequence of matrices that appear in the calculation of many-electron wave function overlaps, yielding a considerable reduction of the theoretical cost. The resulting enhanced algorithm is embarrassingly parallel and our comparison against the (embarrassingly parallel version of) original algorithm, on a computer node with 40 physical cores, shows acceleration factors which are close to 7 for the largest problems, consistent with the theoretical difference.

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References

  1. Anzt, H., Dongarra, J., Flegar, G., Quintana-Ortí, E.S.: Variable-size batched LU for small matrices and its integration into block-Jacobi preconditioning. In: 2017 46th International Conference on Parallel Processing (ICPP), pp. 91–100 (2017). https://doi.org/10.1109/ICPP.2017.18

  2. Dirac, P.A.M.: A new notation for quantum mechanics. Math. Proc. Cambridge Philos. Soc. 35(3), 416–418 (1939). https://doi.org/10.1017/S0305004100021162

    Article  MathSciNet  MATH  Google Scholar 

  3. Dong, T., Haidar, A., Luszczek, P., Harris, J.A., Tomov, S., Dongarra, J.: Lu factorization of small matrices: accelerating batched DGETRF on the GPU. In: 2014 IEEE International Conference on High Performance Computing and Communications, 2014 IEEE 6th Internatinal Symposium on Cyberspace Safety and Security, 2014 IEEE 11th International Conference on Embedded Software and Systems (HPCC, CSS, ICESS), pp. 157–160, August 2014. https://doi.org/10.1109/HPCC.2014.30

  4. Golub, G.H., Loan, C.F.V.: Matrix Computations, 3rd edn. The Johns Hopkins University Press, Baltimore (1996)

    MATH  Google Scholar 

  5. Hammes-Schiffer, S., Tully, J.C.: Proton transfer in solution: molecular dynamics with quantum transitions. J. Chem. Phys. 101(6), 4657–4667 (1994). https://doi.org/10.1063/1.467455

    Article  Google Scholar 

  6. Li, S.L., Truhlar, D.G., Schmidt, M.W., Gordon, M.S.: Model space diabatization for quantum photochemistry. J. Chem. Phys. 142(6), 064106 (2015)

    Article  Google Scholar 

  7. Plasser, F., Ruckenbauer, M., Mai, S., Oppel, M., Marquetand, P., González, L.: Efficient and flexible computation of many-electron wave function overlaps. J. Chem. Theory Comput. 12(3), 1207–1219 (2016)

    Article  Google Scholar 

  8. Quintana-Ortí, E.S., Van De Geijn, R.A.: Updating an LU factorization with pivoting. ACM Trans. Math. Softw. 35(2), 11:1–11:16 (2008)

    Article  MathSciNet  Google Scholar 

  9. Sapunar, M.: Natural transition orbitals for CIS type wave functions. https://github.com/marin-sapunar/cis_nto. Accessed 24 Oct 2019

  10. Sapunar, M., Piteša, T., Davidović, D., Došlić, N.: Highly efficient algorithms for CIS type excited state wave function overlaps. J. Chem. Theory Comput. 15, 3461–3469 (2019)

    Article  Google Scholar 

  11. Tully, J.C.: Molecular dynamics with electronic transitions. J. Chem. Phys. 93(2), 1061–1071 (1990). https://doi.org/10.1063/1.459170

    Article  Google Scholar 

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Acknowledgement

This research was performed under project HPC-EUROPA3 (INFRAIA-2016-1-730897) and supported by Croatian Science Fundation under grant HRZZ IP-2016-06-1142, the Foundation of the Croatian Academy of Science and Arts, and the European Regional Development Fund under grant KK.01.1.1.01.0009 (DATACROSS). Enrique S. Quintana-Ortí was supported by project TIN2017-82972-R of the MINECO and FEDER. The authors gratefully acknowledge the computer resources provided by the Juelich Supercomputing center, and to BSC where the initial testings and the code development were performed.

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Authors and Affiliations

  1. Centre for Informatics and Computing, Ruđer Bošković Institute, Bijenička cesta 54, 10000, Zagreb, Croatia

    Davor Davidović

  2. Depto. de Informática de Sistemas y Computadores, Universitat Politècnica de València, 46022, València, Spain

    Enrique S. Quintana-Ortí

Authors
  1. Davor Davidović
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  2. Enrique S. Quintana-Ortí
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Corresponding author

Correspondence to Davor Davidović .

Editor information

Editors and Affiliations

  1. Czestochowa University of Technology, Czestochowa, Poland

    Roman Wyrzykowski

  2. University of Southern California, Marina del Rey, CA, USA

    Ewa Deelman

  3. University of Tennessee, Knoxville, TN, USA

    Jack Dongarra

  4. Czestochowa University of Technology, Czestochowa, Poland

    Konrad Karczewski

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Davidović, D., Quintana-Ortí, E.S. (2020). Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors. In: Wyrzykowski, R., Deelman, E., Dongarra, J., Karczewski, K. (eds) Parallel Processing and Applied Mathematics. PPAM 2019. Lecture Notes in Computer Science(), vol 12043. Springer, Cham. https://doi.org/10.1007/978-3-030-43229-4_2

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  • DOI: https://doi.org/10.1007/978-3-030-43229-4_2

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-030-43228-7

  • Online ISBN: 978-3-030-43229-4

  • eBook Packages: Computer ScienceComputer Science (R0)

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