DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution von Womack, James C, Anton, Lucian, Dziedzic, Jacek, Hasnip, Phil J, Probert, Matt I. J, Skylaris, Chris-Kriton

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Reproducibility in density functional theory calculations of solids von Lejaeghere, Kurt, Bihlmayer, Gustav, Björkman, Torbjörn, Blaha, Peter, Blügel, Stefan, Blum, Volker, Caliste, Damien, Castelli, Ivano E., Clark, Stewart J., Dal Corso, Andrea, de Gironcoli, Stefano, Deutsch, Thierry, Dewhurst, John Kay, Di Marco, Igor, Draxl, Claudia, Dułak, Marcin, Eriksson, Olle, Flores-Livas, José A., Garrity, Kevin F., Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Goedecker, Stefan, Gonze, Xavier, Grånäs, Oscar, Gross, E. K. U., Gulans, Andris, Gygi, François, Hamann, D. R., Hasnip, Phil J., Holzwarth, N. A. W., Iuşan, Diana, Jochym, Dominik B., Jollet, François, Jones, Daniel, Kresse, Georg, Koepernik, Klaus, Küçükbenli, Emine, Kvashnin, Yaroslav O., Locht, Inka L. M., Lubeck, Sven, Marsman, Martijn, Marzari, Nicola, Nitzsche, Ulrike, Nordström, Lars, Ozaki, Taisuke, Paulatto, Lorenzo, Pickard, Chris J., Poelmans, Ward, Probert, Matt I. J., Refson, Keith, Richter, Manuel, Rignanese, Gian-Marco, Saha, Santanu, Scheffler, Matthias, Schlipf, Martin, Schwarz, Karlheinz, Sharma, Sangeeta, Tavazza, Francesca, Thunström, Patrik, Tkatchenko, Alexandre, Torrent, Marc, Vanderbilt, David, van Setten, Michiel J., Van Speybroeck, Veronique, Wills, John M., Yates, Jonathan R., Zhang, Guo-Xu, Cottenier, Stefaan

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Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm von Higgins, Edward J., Hasnip, Phil J., Probert, Matt I.J.

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Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals? von Geatches, Dawn, Rosbottom, Ian, Marchese Robinson, Richard L., Byrne, Peter, Hasnip, Phil, Probert, Matt I. J., Jochym, Dominik, Maloney, Andrew, Roberts, Kevin J.

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Materials and Molecular Modeling at the Exascale von Keal, Thomas W., Elena, Alin-Marin, Sokol, Alexey A., Stoneham, Karen, Probert, Matt I. J., Cucinotta, Clotilde S., Willock, David J., Logsdail, Andrew J., Zen, Andrea, Hasnip, Phil J., Bush, Ian J., Watkins, Matthew, Alfe, Dario, Skylaris, Chris-Kriton, Curchod, Basile F. E., Cai, Qiong, Woodley, Scott M.

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Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC von Smith, Matthew, Tamerus, Arjen, Hasnip, Phil

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Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC von Smith, Matthew, Tamerus, Arjen, Hasnip, Phil

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Confined magnon dispersion in ferromagnetic and antiferromagnetic thin films in a second quantization approach: The case of Fe and NiO von do Nascimento, Julio A., Kerrigan, Adam, Cavill, S. A., Kepaptsoglou, Demie, Ramasse, Quentin M., Hasnip, Phil J., Lazarov, Vlado K.

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Many-body renormalization of forces in f -electron materials von Plekhanov, Evgeny, Hasnip, Phil, Sacksteder, Vincent, Probert, Matt, Clark, Stewart J., Refson, Keith, Weber, Cedric

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Portable Acceleration of Materials Modeling Software:CASTEP, GPUs, and OpenACC von Smith, Matthew, Tamerus, Arjen, Hasnip, Phil

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Confined magnon dispersion in ferromagnetic and antiferromagnetic thin films in a second quantization approach:The case of Fe and NiO von Do Nascimento, Julio A, Kerrigan, Adam, Cavill, S. A, Kepaptsoglou, Demie, Ramasse, Quentin M, Hasnip, Phil J, Lazarov, Vlado K

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Confined magnon dispersion in ferromagnetic and antiferromagnetic thin films in a second quantization approach: the case of Fe and NiO von Nascimento, Julio A. do, Kerrigan, Adam, Cavill, S. A, Hasnip, Phil J, Kepaptsoglou, Demie, Ramasse, Quentin M, Lazarov, Vlado K

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Computing the Self-Consistent Field in Kohn-Sham Density Functional Theory von Woods, Nick, Hasnip, Phil, Payne, Mike

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Theory of momentum-resolved magnon electron energy loss spectra: The case of Yttrium Iron Garnet von Nascimento, Julio A. do, Hasnip, Phil J, Cavill, S. A, Cossu, Fabrizio, Kepaptsoglou, Demie, Ramasse, Quentin M, Kerrigan, Adam, Lazarov, Vlado K

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CASTEP solvation forces: eCSE01-9 von Durham, Ben, Dziedzic, Jacek, Hasnip, Phil, Probert, Matt

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Confined magnon dispersion in ferromagnetic and antiferromagnetic thin films in a second quantization approach: the case of Fe and NiO von do Nascimento, Julio A, Kerrigan, Adam, Cavill, S A, Hasnip, Phil J, Kepaptsoglou, Demie, Ramasse, Quentin M, Lazarov, Vlado K

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Optimising CASTEP on Intel's Knight's Landing Platform Technical Report for eCSE 11-17 von Hasnip, Phil, Higgins, Ed, Tamerus, Arjen

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Off-the-shelf DFT-DISPersion methods:Are they now “on-trend” for organic molecular crystals? von Geatches, Dawn, Rosbottom, Ian, Marchese Robinson, RIchard, Byrne, Peter, Hasnip, Phil, Probert, Matt I.J, Jochym, Dominik, Maloney, Andrew, Roberts, Kevin

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Many-body renormalisation of forces in f-electron materials von Plekhanov, Evgeny, Hasnip, Phil, Sacksteder, Vincent, Probert, Matt, Clark, Stewart J, Refson, Keith, Weber, Cedric

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Theory of momentum-resolved magnon electron energy loss spectra: The case of Yttrium Iron Garnet von do Nascimento, Julio A, Hasnip, Phil J, Cavill, S A, Cossu, Fabrizio, Kepaptsoglou, Demie, Ramasse, Quentin M, Kerrigan, Adam, Lazarov, Vlado K

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