What is it about?
We break down the electronic wave function describing small molecules into multiple parts that can be treated separately, such as into core and valence regions. This approach lets us exclude the core electrons from our calculations and better focus on the entanglement among the valence electrons. We can define a fuzzy boundary between individual electron groups, measure the core and valence shell sizes and determine the optimal number of core electrons for each atom. Our findings also validate a key chemical intuition that the core electrons remain inert (except extremely squeezed molecular geometries) and the chemical properties are driven by the valence electrons.
Featured Image
Photo by Luis Lara on Unsplash
Why is it important?
Our method provides a novel tool for probing how electrons behave in small molecules. It could make quantum chemistry calculations more efficient by stripping away the entanglement between distinct electron groups and by enabling the reuse of the pre-computed data for the core electrons.
Perspectives
Although I originally worked on a method to get new pseudopotentials, this intermediate step of the electron partitioning proved to be very interesting in itself. I hope the readers will appreciate the new perspective and insight to electronic structure this method brings.
Matej Mezera
Freie Universitat Berlin
Read the Original
This page is a summary of: Partitioning the electronic wave function using deep variational Monte Carlo, The Journal of Chemical Physics, August 2025, American Institute of Physics,
DOI: 10.1063/5.0286721.
You can read the full text:
Contributors
The following have contributed to this page
