Publications

The ALCF user community produces numerous publications each year that document their scientific results. These refereed journal articles and conference proceedings represent research ventures that use ALCF computing resources through programs supported by DOE and Argonne National Laboratory.

journal article
Published

Yi Yao, Yosuke Kanai, " Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems," The Journal of Chemical Physics (June 2017), vol. 146, no. 22, AIP Publishing, LLC. doi: 10.1063/1.4984939

journal article
Published

U. Rasthofer, F. Wermelinger, P. Hadjidoukas, P. Koumoutsakos, "Large Scale Simulation of Cloud Cavitation Collapse," Procedia Computer Science (June 2017), vol. 108, Elsevier, pp. 1763-1772, . doi: 10.1016/j.procs.2017.05.158

journal article
Published

Bobo Dang, Haifan Wu, Vikram Khipple Mulligan, Marco Mravic, Yibing Wu, Thomas Lemmin, Alexander Ford, Daniel-Adriano Silva, David Baker, William F. DeGrado, "De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures," Proceedings of the National Academy of Sciences of the United States of America (June 2017), vol. 114, no. 41, National Academ of Science, pp. 10852-10857, . doi: 10.1073/pnas.1710695114

conference paper
Published

Matthieu Masquelet, Jin Yan, Anne Dord, Gregory Laskowski, Lee Shunn, Lluis Jofre and Gianluca Iaccarino , "Uncertainty Quantification in Large Eddy Simulations of a Rich-Dome Aviation Gas Turbine," ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition (June 2017), Charlotte, North Carolina, ASME. doi: 10.1115/GT2017-64835

journal article
Published

Pham, T. A., Govoni, M., Seidel, R., Bradforth, S. E., Schwegler, E., & Galli, G., "Electronic structure of aqueous solutions: Bridging the gap between theory and experiments," Science Advances (June 2017), vol. 3, no. 6, American Association for the Advancement of Science. doi: 10.1126/sciadv.1603210

journal article
Published

J. Birkhan, M. Miorelli, S. Bacca, S. Bassauer, C.A. Bertulani, G. Hagen, H. Matsubara, P. von Neumann-Cosel, T. Papenbrock, N. Pietralla, V.Yu. Ponomarev, A. Richter, A. Schwenk, A. Tamii, "Electric Dipole Polarizability of 48Ca and Implications for the Neutron Skin," Physical Review Letters (June 2017), vol. 118, no. 252501, APS. doi: 10.1103/PhysRevLett.118.252501

journal article
Published

The ATLAS Collaboration, "Measurements of the production cross section of a Z boson in association with jets in pp collisions at s√=13 TeV with the ATLAS detector," The European Physical Journal C (June 2017), Springer International Publishing AG. Part of Springer Nature. doi: 10.1140/epjc/s10052-017-4900-z

journal article
Published

N. Rocco, L. Alvarez-Ruso, A. Lovato, J. Nieves, "Electromagnetic scaling functions within the Green's function Monte Carlo approach," Physical Review C (June 2017), vol. 96, no. 015504, APS. doi: 10.1103/PhysRevC.96.015504

Published

Misbah Mubarak,Robert B. Ross, "Validation Study of CODES Dragonfly Network Model with Theta Cray XC System," (May 2017), Office of Scientific and Technical Information (OSTI). doi: 10.2172/1356812

journal article
Published

Yu-Hang Tang, Lu Lu, He Li, Constantinos Evangelinos, Leopold Grinberg, Vipin Sachdeva, George Em Karniadakis, "OpenRBC: A Fast Simulator of Red Blood Cells at Protein Resolution," Biophysical Journal (May 2017), vol. 112, no. 10, Science Direct, pp. 2030-2037, . doi: 10.1016/j.bpj.2017.04.020

journal article
Published

Daniel R. Moberg, Shelby C. Straight, Christopher Knight, Francesco Paesani , "Molecular Origin of the Vibrational Structure of Ice Ih," The Journal of Physical Chemistry Letters (May 2017), vol. 8, no. 12, ACS, pp. 2579-2583, . doi: 10.1021/acs.jpclett.7b01106

journal article
Published

Nicholas P. Brawand, Marco Govoni, Marton Voros, Giulia Galli, "Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional," Journal of Chemical Theory and Computation (May 2017), vol. 13, no. 7, ACS Publications, pp. 3318-3325, . doi: 10.1021/acs.jctc.7b00368

conference paper
Published

Scott Parker, Vitali Morozov, Sudheer Chunduri, Kevin Harms, Chris Knight, Kalyan Kumaran, " Early Evaluation of the Cray XC40 Xeon Phi System ‘Theta’ at Argonne ," SciTech Connect (May 2017), osti.gov, pp. 1393541,

journal article
Published

Alessandro Genova, Davide Ceresoli, Alisa Krishtal, Oliviero Andreussi, Robert A. DiStasio, Michele Pavanello, "eQE: An open-source density functional embedding theory code for the condensed phase," Quantum Chemistry (May 2017), vol. 117, no. 16, http://onlinelibrary.wiley.com/doi/10.1002/qua.25401/abstract, pp. e25401, . doi: 10.1002/qua.25401

journal article
Published

Gregory Kimmel, Ivan A. Sadovskyy, Andreas Glatz, "In silico optimization of critical currents in superconductors," Physical Review E (May 2017), vol. 96, no. 013318, APS. doi: 10.1103/PhysRevE.96.013318

journal article
Published

C. S. Brown, I. A. Bolotnov, "Spectral Analysis of Single- and Two-Phase Bubbly DNS in Different Geometries," Taylor and Francis Online (May 2017), vol. 184, no. 3, Nuclear Science and Engineering, pp. 363-376, . doi: https://doi.org/10.13182/NSE15-126

Published

Abhinav Bhatele,Jae-Seung Yeom,Nikhil Jain,Chris J. Kuhlman,Yarden Livnat,Keith R. Bisset,Laxmikant V. Kale,Madhav V. Marathe, "Massively Parallel Simulations of Spread of Infectious Diseases over Realistic Social Networks," (May 2017), IEEE. doi: 10.1109/ccgrid.2017.141

Published

Yanfei Guo,Charles J. Archer,Michael Blocksome,Scott Parker,Wesley Bland,Ken Raffenetti,Pavan Balaji, "Memory Compression Techniques for Network Address Management in MPI," (May 2017), IEEE. doi: 10.1109/ipdps.2017.18

Published

Jintao Meng,Ning Guo,Jianqiu Ge,Yanjie Wei,Pavan Balaji,Bingqiang Wang, "Scalable Assembly for Massive Genomic Graphs," (May 2017), IEEE. doi: 10.1109/ccgrid.2017.122

Published

Paul Messina, "The Exascale Computing Project," (May 2017), Institute of Electrical and Electronics Engineers (IEEE). doi: 10.1109/mcse.2017.57