The IIAS is pleased to feature a recent publication by former fellow Daniel Neuhauser, a professor in the Department of Chemistry and Biochemistry at UCLA. Neuhauser, who was part of two IIAS research groups — Computer Simulation Methods in Chemical Physics and Molecular Electronics — has co-authored a new paper on the time-dependent Hartree-Fock (TDHF) method. The study, titled "No More Gap-Shifting: Stochastic Many-Body-Theory Based TDHF for Accurate Theory of Polymethine Cyanine Dyes," was published in The Journal of Chemical Physics.

In this work, Neuhauser and his team present a new approach to overcome the challenges in predicting the optical properties of organic cyanine dyes (molecules used in biological imaging). They developed an individually fitted screened-exchange interaction (a method that fine-tunes energy calculations in models of electron behavior) that significantly improves the accuracy of modeling excitations (energy changes when electrons interact with light) in polymethine dyes, which are important for biological imaging applications.

Their method, a modified version of the time-dependent Hartree-Fock (TDHF) approach (a technique used to study how electrons move in molecules over time), outperforms the more commonly used time-dependent density functional theory (TDDFT) in terms of both speed (it requires fewer resources) and accuracy.

This paper makes an important contribution to nanophotonics (the study of light at the nanoscale), particularly in understanding how light interacts with tiny devices. This research could advance the development of new materials and technologies in bioimaging (medical imaging using light) and nanoelectronics (electronics on a very small scale).

For more details, you can read the full article here.