Personal Blog




Reducing numerical precision requirements in quantum chemistry calculations

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



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.



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.



Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling

I share a paper I worked on about predicting virus mutations with Density Functional Theory and about my recent trip to Chiba.