High Performance Computing in Chemical Physics

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.

Guest Editors: Takahito Nakajima, Tjerk Straatsma, Theresa Windus, with JCP Editors David Sherrill, John Straub, and David Manolopoulos.