Monday, January 6, 2020

Publication in the Journal of Mathematical Chemistry


Marmorino's last sabbatical work was just published in the 2020 January issue of the Journal of Mathematical Chemistry.  The article titled Upper and Lower Bounds to Atomic Radial Position Moments describes the computation of tight upper and lower bounds to radial position moments of electrons in the helium atom.  While radial position moments are not the most glamorous of quantum observables - and the helium atom is rather dull compared to other atoms and molecules - this work is important because it makes progress in our ability to rigorously bound atomic and molecular properties. All of the current commercial computational methods approximate the structure and properties of atoms and molecules without providing rigorous error estimates of the data that is reported. You can find the article at this website, although access may be restricted if you are not using a university computer.