180 citations · 858 across the 19 of their papers we have counts for
19 papers
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Zhen-Hao Xu, James Vance, Nikita Tretyakov +9
ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C+…
Kokkos-Based Implementation of MPCD on Heterogeneous Nodes
Rene Halver, Christoph Junghans, Godehard Sutmann
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 Dynam…
Predictive Scale-Bridging Simulations through Active Learning
Satish Karra, Mohamed Mehana, Nicholas Lubbers +12
Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-b…
Parthenon -- a performance portable block-structured adaptive mesh refinement framework
Philipp Grete, Joshua C. Dolence, Jonah M. Miller +12
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 portab…
Enabling particle applications for exascale computing platforms
Susan M Mniszewski, James Belak, Jean-Luc Fattebert +21
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 Applic…
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
Jens Wehner, Lothar Brombacher, Joshua Brown +6
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…