Electronic density of an H2 molecule.
Electronic density laplacian of an H2 molecule.
I am currently the main developer of a multidisciplinary group that is working on a Julia language replacement for the AIMPAC software suite for describing the quantum structure of molecules.
By analyzing the original Fortran code, I managed to create a parallel, highly performant, GPU-ready replacement for several functions of the original program. This is a work-in-progress between researchers of UNAM's IIMAS and School of Chemistry.
The aim of this program is to generate a flexible and scalable library for molecule topological analysis following Richard Bader's Quantum Theory of Atoms in Molecules.
The repository for this WIP can be viewed here.
