Young frames for quantum chemistry

TL;DR

This paper explores the construction of spin-adapted wavefunctions in quantum chemistry using Young projectors, discussing formalism, examples, and implementation considerations for quantum simulations.

Contribution

It introduces a formalism based on the symmetric group and Young projectors for constructing spin functions in quantum chemistry, with practical insights.

Findings

Young projectors effectively construct spin functions

Analysis of implementation advantages and disadvantages

Illustrative example demonstrating the formalism

Abstract

Quantum chemistry often considers atoms and molecules with non-zero spin. In such cases, the need for proper spin functions results in the theory of configuration state functions. Here, we consider the construction of such wavefunctions using the symmetric group and more specifically Young projectors. We discuss the formalism and detail an example to illustrate the theory. Additionally, we consider the pros and cons of specific implementations of spin symmetry in quantum simulation.