Roadmap on Electronic Structure Codes in the Exascale Era

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



Five Japanese Foods

in Personal Blog
#Japan
As a break from the usual research, here are some good things I recommend to eat in Japan.



BLAS Pitfalls with Mac OSX Accelerate Framework

in Lessons
#Fortran #BLAS #Accelerate #Mac OSX
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.



Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

in Personal Blog
#publication
I announce a publication about applying our complexity reduction framework to the study of α-ketoamide inhibitors of SARS-CoV-2. I also do some travel blogging about Tromsø, Norway.



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

in Lessons
#publication
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.