Exploratory data science on supercomputers for quantum mechanical calculations

I share a technical note we wrote about some python libraries we've written for electronic structure calculations.

Sorting drug conformers in enzyme active sites: the XTB way

I share a new paper I helped write that is about low cost quantum mechanical methods for computing protein-ligand binding.

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.