Hello there! I’m Marcos Rivera-Almazo, currently a PhD candidate on Computational Chemistry at the Chemistry Department of Universidad Autonoma Metropolitana-Iztapalapa (UAM-I). I’m working on evaluating bielectronic integrals (both Coulombic and Exchange ones) for periodic systems using GPUs.

Poster presentation at WATOC 2022, Vancouver, Canada.

My BS and MSc were both done in Chemistry at UAM-I. In both cases, my final projects were on Computational Chemistry: on the BS I started working with periodic systems, making a computational study of the rock-salt structure of MnO. For my MSc I made an study on the effects of adjusting the Exact Exchange, a parametrized contribution on Hybrid functionals in Density Functional Theory (DFT), on selected transition metal oxides and metaloid oxides. In both of this projects the calculations were performed using CRYSTAL, a code for ab initio calculations of periodic systems.

More about me

  • During my Bachelor I worked at the supercomputing facilities of UAM-I, primarily working in building applications for its execution in the supercomputer. Before this I started using Linux/GNU as my main OS, and during the two years I worked with the supercomputer my knowledge in using Linux increased a lot. Today I use Fedora as my main OS, and I’m the unofficial technical resposible for the servers of our research group.

  • I started programming at High School, using at that time basic C/C++. I didn’t learned much more about programming during my Bachelor, until I started to work with Professor Jorge Garza. Then the real path of self taughting me better and modern programming skills started. Currently I use C++ for my main project, some Python when I think it’s better, and Bash scripting in my regular workflows.

  • I’m really into baking. Many of my Sundays are spended in preparing bread and cookies. One of my dreams is to start a café and bakery stablishment.

This site

During my postgrad studies I’ve developed some small tools that maybe could be useful for some user of Crystal or other electronic structure codes. Also, because our group necessity of using GPUs, and our desire to not only being capable of using the main commercial option for this devices, we have encountered multiple challenges which solution many times aren’t documented online.

Because of this, from some years ago I took interest on making a website were to put some of my findings. Having a place were to archive the things learned before they are forgoten is always nice. Also, it’s always a relief when you can found the solution to your calculation/programming error online, and I wish the information shared here might help many people, as I’ve been helped by many of the Internet heroes out there.

Hope you enyoy this site!