Resonant excitation of zinc porphyrin

Real-time time-dependent density functional theory (RT-TDDFT) simulation of electron dynamics during resonant excitation of the zinc porphyrin molecule. With each subsequent oscillation of the driving laser field, the charge density is further displaced from the ground state, resulting in charge sloshing back and forth along the molecule's π backbone; this corresponds to a π (arrow) π* excitation. A fundamental understanding of charge dynamics in systems like this gives insight into light harvesting systems.

K. Lopata and N. Govind, J. Chem. Theory Comput., 2011, 7 (5), pp 1344--1355

Category:

Science & Technology

Tags:

• density functional theory
• science
• EMSL
• charge density
• electron dynamics
• computational chemistry
• NWChem
• chemistry
• DNA