Electron density in chlorophyll (application of QM in Photosynthesis)

Optical absorption and electronic spectra of chlorophylls a and b was a collaborative project focused on the quantum-level description of light-harvesting molecules central to photosynthesis. The study used density functional theory (DFT), time-dependent DFT, and GW calculations to characterize the electronic structure, absorption spectra, band gaps, and electric moments of chlorophylls a and b, with results reported to be in strong agreement with experimental observations.

In this collaboration, my role (as an undergraduate) was more focused: I worked on the electron-density analysis of the chlorophyll molecules based on the DFT outputs. More broadly, this project sits within quantum mechanical modeling of molecular systems, where quantum mechanics describes how electrons are distributed and interact, and DFT provides a practical way to approximate these many-electron effects through the electron density rather than solving the full wavefunction directly.

Read more: https://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra20226h