Engineering topics

Hernandez-Esparza, Raymundo

Publications and source records attributed to Hernandez-Esparza, Raymundo.

2 records

DOE OSTI2019

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units

The molecular electrostatic potential (MEP) generated by quantum chemistry methods and Gaussian functions is evaluated over graphics processing units (GPUs). This implementation is based on full-range Rys polynomials with nodes and weights obtained in each thread of a GPU. For high angular moments, the corresponding integral is solved using a one dimension vertical recurrence relation. Thus, we computed the MEP with minimal approximations. We show that this implementation is stable and very efficient since the time consumed over GPUs is quite small compared with similar implementations over CPUs. The implementation was done by using CUDA-C programming techniques within the Graphics Processing Units for Atoms and Molecules (GPUAM) project, which has been designed to analyze quantum chemistry fields over heterogeneous computational resources. With this new scalar field GPUAM is a useful application for the quantum chemistry community, in particular for people interested in chemical reactivity analysis.

Cruz-Monterrosas, Julio-Cesar↗

DOE OSTI2018

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

We report that 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. Lastly, 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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗