Quantum computer unveils atomic dynamics of light-sensitive molecules
Researchers at Duke University have implemented a quantum-based method to observe a quantum effect in the way light-absorbing molecules interact with incoming photons. Known as a conical intersection, the effect puts limitations on the paths molecules can take to change between different configurations.
The observation method makes use of a quantum simulator, developed from research in quantum computing, and addresses a long-standing, fundamental question in chemistry critical to processes such as photosynthesis, vision and photocatalysis. It is also an example of how advances in quantum computing are being used to investigate fundamental science.
The results appear online August 28 in the journal Nature Chemistry.
“As soon as quantum chemists ran into these conical intersection phenomena, the mathematical theory said that there were certain molecular arrangements that could not be reached from one to the other,” said Kenneth Brown, the Michael J. Fitzpatrick Distinguished Professor of Engineering at Duke. “That constraint, called a geometric phase, isn’t impossible to measure, but nobody has been able to do it. Using a quantum simulator gave us a way to see it in its natural quantum existence.”
Conical intersections can be visualized as a mountain peak touching the tip of its reflection coming from above and govern the motion of electrons between energy states. The bottom half of the conical intersection represents the energy states and physical locations of an unexcited molecule in its ground state. The top half represents the same molecule but with its electrons excited, having absorbed energy from an incoming light particle.
The molecule can’t stay in the top state — its electrons are out of position relative to their host atoms. To return to the more favorable lower energy state, the molecule’s atoms begin rearranging themselves to meet the electrons. The point where the two mountains meet — the conical intersection — represents an inflection point. The atoms can either fail to get to the other side by readjusting to their original state, dumping excess energy in the molecules around them in the process, or they can successfully make the switch.
Because the atoms and electrons are moving so fast, however, they exhibit quantum effects. Rather than being in any one shape — at any one place on the mountain — at any given time, the molecule is actually in many shapes at once. One could think of all these possible locations as being represented by a blanket wrapped around a portion of the mountainous landscape. More

