Kay Carter-Fenk, Ph.D. Assistant Professor, Department of Chemistry, University of Pittsburgh

Democratizing Multiconfigurational Quantum Chemistry: A Simple, Powerful Foundation for Molecular Magnetism and Spintronics

Abstract

Simulating how the quantum nature of electrons drives fundamental chemical processes can inform the experimental design of quantum materials, biomedical sensors and data-storage devices. Underlying all of this innovation is the molecular Schrödinger equation, whose solutions encode every chemical and material property of a chemical system. Solving it exactly, however, means accounting for every possible arrangement of electrons in a molecule or material; so many that storing the exact solution for a single iron atom would require a planet-sized hard drive. My proposal outlines a strategy to compress the information about all these arrangements into a single three-dimensional quantity, one so easy to store that an ordinary desktop computer could solve the Schrödinger equation for molecules of up to a thousand atoms. My strategy requires embracing an unusual idea: that the distribution of electrons around a molecule (the electron cloud) is allowed to partially exist in the space of imaginary numbers. By seamlessly folding in information about every possible electron arrangement, my approach promises far more accurate approximate solutions to the molecular Schrödinger equation at no added computational cost. And unlike other compression strategies, mine preserves information about a system’s magnetism – a property critical to designing the magnetic sensors and spintronic devices behind next-generation quantum materials. 

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