Lessons




Roadmap on Electronic Structure Codes in the Exascale Era

I share a recent publication I participated in that provides some insight on the future of electronic structure packages in the exascale era.



BLAS Pitfalls with Mac OSX Accelerate Framework

Mac OSX comes with the Accelerate framework that contains BLAS, which is useful for us computational scientists. But there are some pitfalls to using it, which I discuss here with the help of f2py.



Complexity Reduction in Density Functional Theory: Locality in Space and Energy

I announce a publication I worked on in our series on Complexity Reduction. I provide a teaser for the paper results using a magic trick related to eigenvalues.



Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures

I announce a publication I worked on about studying mutations of the SARS-CoV-2 spike protein and describe some tools for studying mutations.



Probing Disorder in 2CzPN using Core and Valence States

I present a publication I worked on about studying the impact of disorder on the electronic structure of 2CzPN. This is used as motivation to show off our newly packaged PyBigDFT library.