Optimizing Molecular Geometries in Strong Magnetic Fields

Irons, Tom J. P.; David, Gr�goire; Teale, Andrew M.

doi:10.1021/acs.jctc.0c01297

All Outputs (4)

Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs (2021)
Journal Article

Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using response quantities appropriate... Read More about Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs.

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches (2021)
Journal Article

Self-consistent field methods for excited states offer an attractive low-cost route to study not only excitation energies but also properties of excited states. Here, we present the generalization of two self-consistent field methods, the maximum ove... Read More about Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches.

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods (2021)
Journal Article

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

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.