Electronic density of an H2 molecule.
Electronic density laplacian of an H2 molecule.
Led a multidisciplinary group that built a Julia language replacement for the AIMPAC software suite for describing the quantum structure of molecules.
By analyzing the original Fortran code, I created a parallel, highly performant, GPU-ready replacement for several functions of the original program.
A collaboration between researchers of UNAM's IIMAS and School of Chemistry, the program provides a flexible and scalable library for molecule topological analysis following Richard Bader's Quantum Theory of Atoms in Molecules.
The repository can be viewed here.