Skip to main content

Research Repository

Advanced Search

All Outputs (3)

An Embedded Fragment Method for Molecules in Strong Magnetic Fields (2022)
Journal Article
Speake, B. T., Irons, T. J. P., Wibowo, M., Johnson, A. G., David, G., & Teale, A. M. (2022). An Embedded Fragment Method for Molecules in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 18(12), 7412-7427. https://doi.org/10.1021/acs.jctc.2c00865

An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree-Fock, current-density-functional theo... Read More about An Embedded Fragment Method for Molecules in Strong Magnetic Fields.

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches (2021)
Journal Article
David, G., Irons, T. J., Fouda, A. E., Furness, J. W., & Teale, A. M. (2021). Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches. Journal of Chemical Theory and Computation, 17(9), 5492-5508. https://doi.org/10.1021/acs.jctc.1c00236

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.

Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory (2020)
Journal Article
Irons, T. J. P., Spence, L., David, G., Speake, B. T., Helgaker, T., & Teale, A. M. (2020). Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. Journal of Physical Chemistry A, 124(7), 1321-1333. https://doi.org/10.1021/acs.jpca.9b10833

A suite of tools for the analysis of magnetically induced currents is introduced. These are applicable to both the weak-field regime, well described by linear response perturbation theory, and to the strong-field regime, which is inaccessible to such... Read More about Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.