Issue 34, 2022

Theory of electronic resonances: fundamental aspects and recent advances

Abstract

Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that involve unbound electrons. This feature article focuses on complex-variable techniques such as complex scaling and complex absorbing potentials that afford a treatment of electronic resonances in terms of discrete square-integrable eigenstates of non-Hermitian Hamiltonians with complex energy. Fundamental aspects of these techniques as well as their integration into molecular electronic-structure theory are discussed and an overview of some recent developments is given: analytic gradient theory for electronic resonances, the application of rank-reduction techniques and quantum embedding to them, as well as approaches for evaluating partial decay widths.

Graphical abstract: Theory of electronic resonances: fundamental aspects and recent advances

Article information

Article type
Feature Article
Submitted
16 12月 2021
Accepted
25 3月 2022
First published
30 3月 2022

Chem. Commun., 2022,58, 5205-5224

Theory of electronic resonances: fundamental aspects and recent advances

Thomas-C. Jagau, Chem. Commun., 2022, 58, 5205 DOI: 10.1039/D1CC07090H

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