Publications
  • Subhasish Mandal, Minjung Kim, Eric Mikida, Kavitha Chandrasekar, Eric Bohm, Nikhil Jain, Laxmikant Kale, Glenn Martyna, Sohrab Ismail-Beigi, Talk: Parallel performance for large scale GW calculation using the OpenAtom software, American Physical Society March meeting, New Orleans, Louisiana, March 13, 2017
  • Nikhil Jain, Eric Bohm, Eric Mikida, Subhasish Mandal, Minjung Kim, Prateek Jindal, Qi Li, Sohrab Ismail-Beigi, Glenn Martyna, Laxmikant Kale, OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capability, International Supercomputing Conference (ISC 2016)
  • Minjung Kim, Subhasish Mandal, Sohrab Ismail-Beigi, Poster: Scalable GW-BSE code development, The 28th Annual Workshop on Recent Developments in Electronic Structure Theory, University of New Mexico, Albuquerque, NM, USA, June 26, 2016
  • Nikhil Jain, Abhinav Bhatele, Jae-Seung Yeom, Mark F. Adams, Francesco Miniati, Chao Mei, and Laxmikant Kale, Charm++ & MPI: Combining the Best of Both Worlds , IPDPS 2015
  • Subhasish Mandal, Minjung Kim, Eric Mikida, Eric Bohm, Prateek Jindal, Nikhil Jain, Laxmikant Kale, Glenn Martyna, Sohrab Ismail-Beigi, Talk: Towards high scalable GW calculations, American Physical Society March meeting, Baltimore, MD, March 15, 2016
  • Nikhil Jain, Abhinav Bhatele, Xiang Ni, Nicholas Wright, and Laxmikant Kale, Maximizing Throughput on a Dragonfly Network, SC 2014
  • Bilge Acun, Abhishek Gupta, Nikhil Jain, Akhil Langer, Harshitha Menon, Eric Mikida, Xiang Ni, Michael Robson, Yanhua Sun, Ehsan Totoni, Lukasz Wesolowski, and Laxmikant Kale, Parallel Programming with Migratable Objects: Charm++ in Practice, SC 2014
  • Abhinav Bhatele, Nikhil Jain, Katherine Isaacs, Ronak Buch, Todd Gamblin, Steven Langer, and Laxmikant Kale, Optimizing the performance of parallel applications on a 5D torus via task mapping, HiPC 2014.
  • Laxmikant Kale, Talk: Adaptive runtime systems for computational chemistry, American Chemical Society National Meeting and Exposition (ACS 2014)
  • Glenn Martyna, Eric Bohm, Ramprasad Venkataraman, Laxmikant Kale, and Abhinav Bhatele, Chapter 5: OpenAtom: Ab-initio Molecular Dynamics for Petascale Platforms, Book: Parallel Science and Engineering Applications: The Charm++ Approach, CRC Press, 2013
  • Abhinav Bhatele, Eric Bohm, and Laxmikant Kale, Optimizing Communication for Charm++ Applications by Reducing Network Contention, Concurrency and Computation: Practice and Experience 2011
  • Abhinav Bhatele, Eric Bohm, and Laxmikant Kale, A Case Study of Communication Optimizations on 3D Mesh Interconnects, Euro-Par 2009
  • Abhinav Bhatele, Application-specific Topology-aware Mapping and Load Balancing for three-dimensional Torus Topologies, Master's Thesis, Department of Computer Science, University of Illinois, 2007
  • Eric Bohm, Abhinav Bhatele, Laxmikant V. Kale, Mark E. Tuckerman, Sameer Kumar, John A. Gunnels and Glenn J. Martyna, Fine grained parallelization of the Car-Parrinello ab initio MD method on Blue Gene/L, IBM Journal of Research and Development, Volume 52, No. 1/2, 2007
  • T.W. Whitfield and G.J. Martyna, Low variance energy estimators for systems of quantum Drude oscillators: Treating harmonic path integrals with large separations of time scales, J. Chem. Phys. 126, 074104, 2007
  • R.Z. Troitzsch, G.J. Martyna, S.E. McLain, A. Soper and J. Crain, Structure of aqueous proline via parallel tempering molecular dynamics and neutron diffraction J. Phys. Chem. B 111, 8210, 2007
  • P. Minary, M.E. Tuckerman and G.J. Martyna, Dynamical Spatial Warping: A Novel Method for the Conformational Sampling of Biophysical Structure, Siam J. Sci. Comp., In Press, 2007
  • Y.A. Mantz, B. Chen and G.J. Martyna, Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions, J. Phys. Chem. B 110, 3540, 2006
  • T.W. Whitfield and G.J. Martyna, A unified formalism for many-body polarization and dispersion: The quantum Drude model applied to fluid xenon, Chem. Phys Lett. 424, 409, 2006
  • Y.A. Mantz, H. Gerard, R. Iftimie, G.J. Martyna, Isomerization of a peptide fragment studied theoretically in vacuum and in water solvent at finite temperature, J. Am. Chem. Soc. 126, 4080-4081, 2004
  • Ramkumar V. Vadali, Yan Shi, Sameer Kumar, L. V. Kale, Mark E. Tuckerman and Glenn J. Martyna, Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers, Journal of Computational Chemistry Volume 25, No. 16, pp. 2006-2022, 2004
  • Ramkumar Venkat Vadali, Parallelizing CPAIMD Using Charm++, Master's Thesis, Dept. of Computer Science, University of Illinois, 2003
  • Z. Zhu, M.E. Tuckerman, S.O. Samuelson and G.J. Martyna, Using novel variable transformations to enhance conformational sampling in molecular dynamics, Phys. Rev. Lett. 88, 100201, 2002