Optimization and parallelization of B-spline based orbital evaluations in QMC on multi/many-core shared memory processors

Preprint English OPEN
Mathuriya, Amrita; Luo, Ye; Benali, Anouar; Shulenburger, Luke; Kim, Jeongnim;
(2016)

B-spline based orbital representations are widely used in Quantum Monte Carlo (QMC) simulations of solids, historically taking as much as 50% of the total run time. Random accesses to a large four-dimensional array make it challenging to efficiently utilize caches and w... View more
  • References (19)
    19 references, page 1 of 2

    [1] A. Benali, L. Shulenburger, N. A. Romero, J. Kim, and O. A. von Lilienfeld, “Application of diffusion monte carlo to materials dominated by van der waals interactions,” Journal of chemical theory and computation, vol. 10, no. 8, pp. 3417-3422, 2014.

    [2] H. Shin, S. Kang, J. Koo, H. Lee, J. Kim, and Y. Kwon, “Cohesion energetics of carbon allotropes: Quantum monte carlo study,” The Journal of chemical physics, vol. 140, no. 11, p. 114702, 2014.

    [3] P. Ganesh, J. Kim, C. Park, M. Yoon, F. A. Reboredo, and P. R. Kent, “Binding and diffusion of lithium in graphite: quantum monte carlo benchmarks and validation of van der waals density functional methods,” Journal of Chemical Theory and Computation, vol. 10, no. 12, pp. 5318- 5323, 2014.

    [4] L. Shulenburger, A. D. Baczewski, Z. Zhu, J. Guan, and D. Tomanek, “The nature of the interlayer interaction in bulk and few-layer phosphorus,” Nano letters, vol. 15, no. 12, pp. 8170-8175, 2015.

    [5] J. A. Santana, J. T. Krogel, J. Kim, P. R. Kent, and F. A. Reboredo, “Structural stability and defect energetics of zno from diffusion quantum monte carlo,” The Journal of chemical physics, vol. 142, no. 16, p. 164705, 2015.

    [6] K. Foyevtsova, J. T. Krogel, J. Kim, P. Kent, E. Dagotto, and F. A. Reboredo, “Ab initio quantum monte carlo calculations of spin superexchange in cuprates: The benchmarking case of ca 2 cuo 3,” Physical Review X, vol. 4, no. 3, p. 031003, 2014.

    [7] L. Shulenburger and T. R. Mattsson, “Quantum monte carlo applied to solids,” Physical Review B, vol. 88, no. 24, p. 245117, 2013.

    [8] “Knights landing (knl): 2nd generation intel R xeon phiTM processor.” [Online]. Available: http://www.hotchips.org/

    [9] “Top 500, june 2013.” [Online]. Available: http://www.top500.org/lists/ 2013/06/

    [10] M. Deserno and C. Holm, “How to mesh up ewald sums. i. a theoretical and numerical comparison of various particle mesh routines,” The Journal of chemical physics, vol. 109, no. 18, pp. 7678-7693, 1998.

  • Metrics
Share - Bookmark