Subject: Computer Science - Distributed, Parallel, and Cluster Computing
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
 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.
 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.
 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.
 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.
 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.
 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.
 L. Shulenburger and T. R. Mattsson, “Quantum monte carlo applied to solids,” Physical Review B, vol. 88, no. 24, p. 245117, 2013.
 “Top 500, june 2013.” [Online]. Available: http://www.top500.org/lists/ 2013/06/
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