GPU triggered revolution in computational chemistry

Abstract

Over the last 3 years, the use of graphics processing units (GPU) in general purpose computing has been increasing because of the development of GPU hardware and programming tools such as CUDA (compute unified device architecture). Here, we summarize the progress in algorithms and the corresponding software with regard to computational chemistry using GPU including quantum chemistry and molecular dynamics simulations in detail. We introduce and explore the newly developed Tera Chem program, which is unique quantum chemical software and we discuss the algorithms, implementations, and functionality of the program. Finally, we give an optimistic outlook for the use of GPU in computational chemistry. © Editorial office of Acta Physico-Chimica Sinica.