GPUs as boosters to analyze scalar and vector fields in quantum chemistry.

The analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be evaluated rapidly to perform a particular study. For example, the atoms in molecules approach proposed by Bader has become popular; however, this method demands significant computational resources to compute the involved tasks in short times. In this article, we discuss the importance of graphics processing units (GPU) to analyze electron density, and related fields, implementing several scalar, and vector fields within the graphics processing units for atoms and molecules (GPUAM) code developed by a group of the Universidad Autónoma Metropolitana in México City. With this application, the quantum chemistry community can perform demanding computational tasks on a desktop, where CPUs and GPUs are used to their maximum capabilities. The performance of GPUAM is tested in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high‐performance computing system. The Graphics Processing Units for Atoms in Molecules (GPUAM) project is benchmarked in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high‐performance computing system. Developed at the Universidad Autónoma Metropolitana in México City, GPUAM can evaluate electron density, or related scalar or vector quantum chemistry fields, using CPUs and GPUs over desktops, or high‐performance computing hardware. [ABSTRACT FROM AUTHOR]