Issue 21, 2023

The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy

Abstract

In this article, we present the challenges that arise when carrying out spectroscopic simulations within periodic boundary conditions. We present approaches which were proposed in the literature for the calculation of the extension of the electric dipole moment to periodic systems. Further, we describe the challenges arising for the simulation of magnetic properties within periodic boundary conditions and for the simulation of nuclear magnetic resonance shielding tensors and related quantities. Furthermore, issues arising in periodic implementations of vibrational circular dichroism spectroscopy are described, especially for the case of atom-centered basis functions and nuclear velocity perturbation theory.

Graphical abstract: The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy

Article information

Article type
Perspective
Submitted
23 Dec. 2022
Accepted
12 Maijs 2023
First published
22 Maijs 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2023,25, 14672-14685

The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy

E. Ditler, J. Mattiat and S. Luber, Phys. Chem. Chem. Phys., 2023, 25, 14672 DOI: 10.1039/D2CP05991F

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