Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field.

ABSTRACT: The Berry curvature is essential in Born-Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can be understood as the external magnetic field multiplied by an effective charge so that the resulting Berry force behaves like a Lorentz force during the simulations. Here, we investigate whether these effective charges can provide insight into the electronic structure of a given molecule or, in other words, whether we can perform a population analysis based on the Berry curvature. To develop our approach, we first rewrite the Berry curvature in terms of charges that partially capture the effective charges and their dependencies on the nuclear velocities. With these Berry charges and charge fluctuations, we the

SUBMITTER: Peters LDM 

PROVIDER: S-EPMC9979605 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature