Zobrazeno 1 - 10
of 134
pro vyhledávání: '"Junghans, Christoph"'
The Kokkos based library Cabana, which has been developed in the Co-design Center for Particle Applications (CoPA), is used for the implementation of Multi-Particle Collision Dynamics (MPCD), a particle-based description of hydrodynamic interactions.
Externí odkaz:
http://arxiv.org/abs/2212.11878
Autor:
Karra, Satish, Mehana, Mohamed, Lubbers, Nicholas, Chen, Yu, Diaw, Abdourahmane, Santos, Javier E., Pachalieva, Aleksandra, Pavel, Robert S., Haack, Jeffrey R., McKerns, Michael, Junghans, Christoph, Kang, Qinjun, Livescu, Daniel, Germann, Timothy C., Viswanathan, Hari S.
Publikováno v:
Sci. Rep. 13, 16262 (2023)
Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elements. For
Externí odkaz:
http://arxiv.org/abs/2209.09811
Autor:
Grete, Philipp, Dolence, Joshua C., Miller, Jonah M., Brown, Joshua, Ryan, Ben, Gaspar, Andrew, Glines, Forrest, Swaminarayan, Sriram, Lippuner, Jonas, Solomon, Clell J., Shipman, Galen, Junghans, Christoph, Holladay, Daniel, Stone, James M., Roberts, Luke F.
On the path to exascale the landscape of computer device architectures and corresponding programming models has become much more diverse. While various low-level performance portable programming models are available, support at the application level
Externí odkaz:
http://arxiv.org/abs/2202.12309
Autor:
Vance, James, Xu, Zhen-Hao, Tretyakov, Nikita, Stuehn, Torsten, Rampp, Markus, Eibl, Sebastian, Junghans, Christoph, Brinkmann, André
Publikováno v:
Comp. Phys. Comm. 290, 108760 (2023)
Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parall
Externí odkaz:
http://arxiv.org/abs/2109.10876
Autor:
Mniszewski, Susan M, Belak, James, Fattebert, Jean-Luc, Negre, Christian FA, Slattery, Stuart R, Adedoyin, Adetokunbo A, Bird, Robert F, Chang, Choongseok, Chen, Guangye, Ethier, Stephane, Fogerty, Shane, Habib, Salman, Junghans, Christoph, Lebrun-Grandie, Damien, Mohd-Yusof, Jamaludin, Moore, Stan G, Osei-Kuffuor, Daniel, Plimpton, Steven J, Pope, Adrian, Reeve, Samuel Temple, Ricketson, Lee, Scheinberg, Aaron, Sharma, Amil Y, Wall, Michael E
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applica
Externí odkaz:
http://arxiv.org/abs/2109.09056
Autor:
Vance, James, Xu, Zhen-Hao, Tretyakov, Nikita, Stuehn, Torsten, Rampp, Markus, Eibl, Sebastian, Junghans, Christoph, Brinkmann, André
Publikováno v:
In Computer Physics Communications September 2023 290
Publikováno v:
In Parallel Computing September 2023 117
Autor:
Wehner, Jens, Brombacher, Lothar, Brown, Joshua, Junghans, Christoph, Caylak, Onur, Khalak, Yuriy, Madhikar, Pranav, Tirimbo, Gianluca, Baumeier, Bjoern
Publikováno v:
Journal of Chemical Theory and Computation 2018
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular environments. B
Externí odkaz:
http://arxiv.org/abs/1811.03645
Autor:
Guzman, Horacio V., Tretyakov, Nikita, Kobayashi, Hideki, Fogarty, Aoife C., Kreis, Karsten, Krajniak, Jakub, Junghans, Christoph, Kremer, Kurt, Stuehn, Torsten
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present computational tools
Externí odkaz:
http://arxiv.org/abs/1806.10841
Autor:
Krekeler, Christian, Agarwal, Animesh, Junghans, Christoph, Praprotnik, Matej, Site, Luigi Delle
Publikováno v:
The Journal of Chemical Physics 149, 024104 (2018)
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force applied in the coupling region of an adaptive resolution Molecular
Externí odkaz:
http://arxiv.org/abs/1806.09870