QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

ABSTRACT: Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especially in non-Abelian groups, and they are not able to characterize symmetry in the presence of external magnetic or electric fields. In this article, a program written in Rust entitled QSym² that makes use of group and representation theories to provide symmetry analysis for a wide range of quantum-chemical calculations is introduced. With its ability to generate character tables symbolically on-the-fly and by making use of a generic symmetry-orbit-based representation analysis method formulated in this work, QSym² is able to

SUBMITTER: Huynh BC 

PROVIDER: S-EPMC10782455 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature