Outputs (2)

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods (2021)
Journal Article
Wibowo, M., Irons, T. J. P., & Teale, A. M. (2021). Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Journal of Chemical Theory and Computation, 17(4), 2137-2165. https://doi.org/10.1021/acs.jctc.0c01269

An implementation of real-time time-dependent Hartree-Fock (RT-TDHF) and current-density-functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is presented. In contrast to earlier implementations, the present work enables the... Read More about Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods.

Optimizing Molecular Geometries in Strong Magnetic Fields (2021)
Journal Article
Irons, T. J. P., David, G., & Teale, A. M. (2021). Optimizing Molecular Geometries in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 17(4), 2166–2185. https://doi.org/10.1021/acs.jctc.0c01297

An efficient implementation of geometrical derivatives at the Hartree-Fock (HF) and current-density-functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are con... Read More about Optimizing Molecular Geometries in Strong Magnetic Fields.