All Outputs (3)

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method (2020)
Journal Article

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

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

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.