Articles tagged with #publication




A scalable diagonalization framework for tensor-product bitstring selected configuration interaction

I announce a new publication about selected configuration interaction.



XTB Nano-Reactor for Essential Organic Reactions

I announce a paper about using XTB for studying reactions, and discuss MCP servers in chemistry.



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.