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.



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.



Positivity preserving density matrix minimization at finite temperatures via square root

I update you on a recent paper for finite temperature calculations and my recent fun in Baltimore.