A faster way to calculate how light interacts with chemicals.

Dr Simon Bennie

Basic intro:

We recently published a paper titled “Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies” where we calculated the interaction of light with some small molecules that are in solution using state of the art techniques. In this post, I’m planning on giving a general introduction to why we did this research and the ways impact it may have.

The interaction between light and chemicals is eom-ccsdcentral to all branches of physical sciences, with our understanding of the physical process involved going back to the quantum revolution 100 years ago. Being able to work out the amount of energy needed for light to affect a molecule and the strength of that interaction is valuable in many areas that affect modern day life, such a photosynthesis, designing better solar cells or even how to build better phone screens.

The use of computers in chemistry makes it possible…

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