Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory

Article Biochemistry & Molecular Biology

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers

Daniele Toffoli et al.

Summary: This study reports a computational investigation on the chiro-optical spectra of chiral gold nanowires at the time-dependent density functional theory (TDDFT) level. The results demonstrate that intense plasmonic circular dichroism (CD) can be achieved by coupling two chiral nanowires. The analysis of individual component maps and induced charge densities fully rationalize these findings.

MOLECULES (2022)

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Article Chemistry, Physical

Computational optimal transport for molecular spectra: The fully discrete case

Nathan A. Seifert et al.

Summary: This study investigates the use of computational optimal transport as a tool for comparing molecular spectra, highlighting how transport distances encode information about line positions and intensities simultaneously. It shows that transport distances are a useful alternative to Euclidean distances, as they reflect broader features of molecular spectra and can adequately compare spectra with different resolutions. The paper includes a tutorial on optimal transport and examples to illustrate its utility for comparing molecular spectra.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Self-Consistent Auxiliary Density Perturbation Theory

Francisco A. Delesma et al.

Summary: The paper presents the derivation of working equations for extending auxiliary density perturbation theory (ADPT) to hybrid functionals, using variational fitting of the Fock potential. The resulting self-consistent ADPT (SC-ADPT) is solved iteratively with an adapted algorithm, providing a memory and CPU time efficient implementation of perturbation theory. Validation calculations show quantitative agreement with corresponding Hartree-Fock and Kohn-Sham results, as well as semiquantitative agreement with coupled cluster reference calculations.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Chemistry, Physical