Publications

David Packwood, James Kermode, Letif Mones, Noam Bernstein, John Woolley, Nicholas Gould, Christoph Ortner, Gábor Csány, "A universal preconditioner for simulating condensed phase materials," AIP: The Journal of Chemical Physics, April 2016,  vol. 144, no. 164109, AIP Publishing, 2016 . doi: 10.1063/1.4947024 view
Nicholas A. Featherstone, Bradley W. Hindman, "THE SPECTRAL AMPLITUDE OF STELLAR CONVECTION AND ITS SCALING IN THE HIGH-RAYLEIGH-NUMBER REGIME," The Astrophysical Journal, February 2016,  vol. 818, no. 1, IOP Science, 2016 view
Hosung Seo, Marco Govoni, Giulia Galli, "Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies," Scientific Reports, February 2016,  Nature Publishing Group, 2016 . doi: 10.1038/srep20803 view
A. H. Baker, D. M. Hammerling, M. N. Levy, H. Xu, J. M. Dennis, B. E. Eaton, J. Edwards, C. Hannay, S. A. Mickelson, R. B. Neale, D. Nychka, J. Shollenberger, J. Tribbia, M. Vertenstein, D. Williamson, "A new ensemble-based consistency test for the Community Earth System Model (pyCECT v1.0) ," Geoscientific Model Development, January 2016,  vol. 8, 2016 , pp. 2829-2840, . doi: 10.5194/gmd-8-2829-2015 view
Salman Habib, Adrian Pope, Hal Finkel, Nicholas Frontiere, Katrin Heitmann, David Daniel, Patricia Fasel, Vitali Morozov, George Zagaris, Tom Peterka, Venkatram Vishwanathe, Zarija Lukić, Saba Sehrish, Wei-keng Liao, "HACC: Simulating sky surveys on state-of-the-art supercomputing architectures," New Astronomy, January 2016,  vol. 42, Elsevier, 2016 , pp. 49-65, . doi: 10.1016/j.newast.2015.06.003 view
Dimitrios Maroudas, Sophie Blondel, Lin Hu, Karl D Hammond, Brian D Wirth, "Helium segregation on surfaces of plasma-exposed tungsten," Journal of Physics: Condensed Matter, January 2016,  vol. 28, no. 6, IOP Science, 2016 view
Alireza Yazdani, Mingge Deng, Bruce Caswell, George Em Karniadakis, "Flow in complex domains simulated by Dissipative Particle Dynamics driven by geometry-specific body-forces," Journal of Computational Physics, January 2016,  vol. 305, Elsevier, 2016 , pp. 906-920, . doi: 10.1016/j.jcp.2015.11.001 view
Gallandi L, Marom N, Rinke P, Körzdörfer T, "Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals.," Journal of Chemical Theory and Computation, January 2016,  ACS, 2016 view
A. Nakano, S. Hattori, R. K. Kalia, W. Mou, K. Nomura, P. Rajak, P. Vashishta, K. Shimamura, F. Shimojo, M. Kunaseth, S. Ohmura, P. C. Messina, N. A. Romero, " Divide-Conquer-Recombine: An Algorithmic Pathway toward Metascalability," Beowulf '14 Proceedings of the 20 Years of Beowulf Workshop on Honor of Thomas Sterling's 65th Birthday , January 2016,  2016 , pp. 17-27, . doi: 10.1145/2737909.2737911 view
Joseph W. Knight, Xiaopeng Wang, Lukas Gallandi, Olga Dolgounitcheva, Xinguo Ren, J. Vincent Ortiz, Patrick Rinke, Thomas Körzdörfer, and Noa Marom, "Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods," Journal of Chemical Theory and Computation, January 2016,  ACS, 2016 . doi: 10.1021/acs.jctc.5b00871 view
Zhen Li, Alireza Yazdani, Alexandre Tartakovsky, George Em Karniadakis, "Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems," AIP - The Journal of Chemical Physics, December 2015,  vol. 143, no. 1, AIP, 2015 . doi: 10.1063/1.4923254 view
Aiman Fang, Hajime Fujita, Andrew A. Chien, "Towards Understanding Post-recovery Efficiency for Shrinking and Non-shrinking Recovery," Euro-Par 2015: Parallel Processing Workshops, December 2015,  vol. 9523, SpringerLink, 2015 , pp. 656-668, view
Ning Liu, Adnan Haider, Xian-He Sun, Dong Jin, "FatTreeSim: Modeling Large-scale Fat-Tree Networks for HPC Systems and Data Centers Using Parallel and Discrete Event Simulation," SIGSIM PADS '15 Proceedings of the 3rd ACM SIGSIM Conference on Principles of Advanced Discrete Simulation , December 2015,  ACM, 2015 , pp. 199-210, . doi: 10.1145/2769458.2769474 view
Mahesh, Krishnan; Kumar, Praveen; Gnanaskandan, Aswin; Nitzkorski, Zane, " LES Applied to Ship Research," Journal of Ship Science, December 2015,  vol. 59, no. 4, Publishing Technology, 2015 , pp. 238-245, . doi: 10.5957/JOSR.59.4.150049 view
Sascha Hunold, Alexandru Costan, Domingo Giménez, Alexandru Iosup, Laura Ricci, María Engracia Gómez Requena, Vittorio Scarano, Ana Lucia Varbanescu, Stephen L. Scott, Stefan Lankes, Josef Weidendorfer, Michael Alexander , "Euro-Par 2015: Parallel Processing Workshops," Lecture Notes in Computer Science, December 2015,  vol. 9523, SpringerLink, 2015 view
Hitesh J. Changlani, Huihuo Zheng, Lucas K. Wagner, "Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions," AIP - The Journal of Chemical Physics, December 2015,  vol. 143, AIP Publising, 2015 . doi: 10.1063/1.4927664 view
B.R. Barrett, E. Dikmen, A.F. Lisetskiy, P. Maris, A.M. Shirokov, J.P. Vary, "Deriving the nuclear shell model from first principles," Journal of Physics: Conference Series, December 2015,  vol. 580, IOP Science, 2015 view
Download PDF Raghunathan Ramakrishnan, Mia Hartmann, Enrico Tapavicza,O. Anatole von Lilienfeld, "Electronic spectra from TDDFT and machine learning in chemical space ," The Journal of Chemical Physics, December 2015,  vol. 143, no. 084111, AIP, 2015 view
Zhenwei Li, James R. Kermode, Alessandro De Vita, "Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces," Physical Review Letters, December 2015,  vol. 114, no. 9, 2015 . doi: 10.1103/PhysRevLett.114.096405 view
Anke Peguiron, Lucio Colombi Ciacchi, Alessandro De Vita, James R. Kermode, Gianpietro Moras, "Accuracy of buffered-force QM/MM simulations of silica," AIP - The Journal of Chemical Physics, December 2015,  vol. 142, AIP Publising, 2015 . doi: 10.1063/1.4907786 view

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