Research by the Neuhauser and Caram groups introduces a fast and efficient method, TDHF@vW, for accurately predicting how molecules absorb light—dramatically reducing computational costs and enabling faster discovery of advanced materials for energy, healthcare, and electronics.
A paper detailing the research was recently featured in the American Institute of Physics (AIP) Publishing Showcase.
Titled “Parameterized Attenuated Exchange for Generalized TDHF@vW Applications,” the paper was published in The Journal of Chemical Physics on July 15, 2025.
The first author is Caram group graduate student Barry Y. Li. Co-authors include graduate student Tim Duong (Neuhauser/Caram groups) and Tucker Allen (Neuhauser group), as well as Neuhauser group alumna Dr. Nadine Bradbury, now a postdoctoral researcher at Princeton. Professors Justin Caram and Daniel Neuhauser are the senior authors.
From The American Institute of Physics (AIP) Publishing Showcase:
Simplified, Parameterized Quantum Chemistry Method Accurately Predicts Light Absorption in Molecules
What is it about?
This research introduces a computational method that simplifies the prediction of how molecules absorb light, a key factor in designing better dyes and materials for applications like solar cells and medical imaging. Traditional high-level quantum calculations, such as those based on many-body perturbation theory, are highly accurate but computationally expensive, requiring significant time and resources. Our approach, called TDHF@vW, uses a parameterized exchange kernel to mimic complex quantum interactions, making the process faster while maintaining accuracy. By leveraging similarities in how different molecules respond to light, we reduce the need for individual calculations, achieving results comparable to advanced methods but at a fraction of the cost. This breakthrough is particularly useful for studying large or complex molecules, such as those used in organic electronics or biomedical imaging.
Why is it important?
Accurately predicting light absorption in molecules is critical for advancing technologies like organic solar cells, fluorescent dyes, and light-emitting devices. Current methods either sacrifice accuracy for speed or are too resource-intensive for practical use. Our work bridges this gap by combining the precision of advanced quantum theories with the efficiency of simpler models. The parameterized approach cuts computational costs dramatically, enabling researchers to study larger systems or screen multiple molecules quickly. This innovation opens doors to faster discovery of new materials for energy, medicine, and nanotechnology, making high-quality simulations accessible to more scientists.
“We are excited about the potential of this method to democratize access to high-accuracy quantum chemistry calculations for molecular excited states. By reducing the computational burden, we hope to accelerate research in photophysics and materials science, empowering more groups to explore complex molecular systems without needing supercomputers. This work also highlights how clever parameterization can unlock the power of quantum mechanics for real-world applications, a direction we’re eager to expand in future studies.”
Barry Li
University of California, Los Angeles
This page is a summary of “Parameterized attenuated exchange for generalized TDHF@vW applications”, The Journal of Chemical Physics, July 2025, American Institute of Physics. You can read the full text here: http://dx.doi.org/10.1063/5.0273771.