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.



Towards Routine Orbital-Free Large-Scale Quantum-Mechanical Modelling of Materials

I share about a recent trip to China and Orbital-Free Density Functional Theory.



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.