Parallel Software
- 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
- 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
Science Simulations
- 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
- 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
- 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
- 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, 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
- 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
- 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
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