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
F Bianchini, J R Kermode, De Vita, "Modelling defects in Ni–Al with EAM and DFT calculations," Modelling and Simulation in Materials Science and Engineering, April 2016,  vol. 24, no. 4, IOP Science, 2016 . doi: 10.1088/0965-0393/24/4/045012 view
Alex P. Gaiduk, Marco Govoni, Robert Seidel, Jonathan H. Skone, Bernd Winter, and Giulia Galli, "Photoelectron Spectra of Aqueous Solutions from First Principles," Journal of the American Chemical Society, April 2016,  ACS Publications, 2016 . doi: 10.1021/jacs.6b00225 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. 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
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
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
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
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
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
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
R. Bellwied, S. Borsany, Z. Fodor, J. Günther, S.D. Katz, C. Rattie, K.K. Szabo, "The QCD phase diagram from analytic continuation," Physics Letters B, December 2015,  vol. 751, Elsevier, 2015 , pp. 559-564, . doi: 10.1016/j.physletb.2015.11.011 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
R. Bellwied, S. Borsányi, Z. Fodor, S. D. Katz, A. Pásztor, C. Ratti, and K. K. Szabó, "Fluctuations and correlations in high temperature QCD," Physical Review D, December 2015,  vol. 92, no. 114505, 2015 . doi: 10.1103/PhysRevD.92.114505 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
Download PDF Laura E. Ratcliff, Luigi Genovese, Stephan Mohr, Thierry Deutsch, "Fragment approach to constrained density functional theory calculations using Daubechies wavelets," The Journal of Chemical Physics, December 2015,  vol. 142, no. 23, AIP Publishing, 2015 . doi: 10.1063/1.4922378 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
Matthew Mosby, Karel Matouš, "Computational homogenization at extreme scales," Extreme Mechanics Letters, December 2015,  vol. 6, Elsevier, 2015 , pp. 68-74, . doi: 10.1016/j.eml.2015.12.009 view

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