The push towards exascale computing hardware has led to supercomputers with remarkable computing capacity. At the same time, there are also dramatic increases in the computing power of single workstations, thanks to the push towards many-core processors and sustained improvements in graphics processing units. Over the past several years, algorithms and software have adapted to these emerging computer hardware trends, allowing simulations of unprecedented size and complexity. This Special Topic Issue of JCP highlights recent advances in algorithms and software for high performance computers, broadly defined, and large-scale applications enabled by the emerging hardware and software.
Topics covered include, but are not limited to:
- Quantum chemistry and molecular dynamics algorithms for massively parallel computers, many-core architectures, graphics processing units, and other emerging hardware
- Chemical physics software aimed at HPC applications
- Large-scale chemical physics computations on HPC hardware enabling new insight
Takahito Nakajima, RIKEN Center for Computational Science
Tjerk Straatsma, Oak Ridge National Laboratory
Theresa Windus, Iowa State University and Ames National Laboratory
David Sherrill, Georgia Institute of Technology
John Straub, Boston University
David Manolopoulos, University of Oxford
Please note that papers will be published as normal when they are ready in a regular issue of the journal and will populate on a virtual collection page within a few days of publication. Inclusion in the collection will not cause delay in publication.
How to Submit:
- Please submit through the online submission system.
- Under manuscript type → select Article or Communication, as appropriate
- Under manuscript information → Manuscript classification → select Special Topic: “High Performance Computing in Chemical Physics”