All Outputs (3)

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method (2020)
Journal Article
Ryley, M. S., Withnall, M., Irons, T. J. P., Helgaker, T., & Teale, A. M. (2021). Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method. Journal of Physical Chemistry A, 125(1), 459-475. https://doi.org/10.1021/acs.jpca.0c09502

We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide benchmark all-... Read More about Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.

Structural and electronic studies of substituted m-terphenyl lithium complexes (2020)
Journal Article
Valentine, A. J., Geer, A. M., Taylor, L. J., Teale, A. M., Wood, K. E., Williams, H. E. L., …Kays, D. L. (2021). Structural and electronic studies of substituted m-terphenyl lithium complexes. Dalton Transactions, 50(2), 722-728. https://doi.org/10.1039/d0dt03972a

The effect of para-substitution upon the structural and electronic properties of a series of m-terphenyl lithium complexes [R-Ar#-Li]2 (R = t-Bu 1, SiMe32, H 3, Cl 4, CF35; where R-Ar# = 2,6-{2,6-Xyl}2-4-R-C6H2 and 2,6-Xyl = 2,6-Me2C6H3) has been inv... Read More about Structural and electronic studies of substituted m-terphenyl lithium complexes.

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.