Articles tagged with #publication




Reducing numerical precision requirements in quantum chemistry calculations

I announce an article about using low precision tensor cores for quantum chemistry calculations.



Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective

I share a paper we wrote about data quality in computational chemistry calculations, and spend some time hacking Libxc.



Roadmap on methods and software for electronic structure based simulations in chemistry and materials

I announce a new roadmap article that I helped write is now published in Electronic Structure.



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.