Research Overview
We carry out research in theoretical physical chemistry, particularly in the areas of quantum computation, electronic structure, and renewable energy materials.
Quantum computation and chemistry
When quantum computation began to be explored, Richard Feynman proposed the use of quantum computers for the emulation of other quantum systems. He suggested using a controllable quantum system to obtain information about other quantum systems. This idea is very powerful because a quantum computer only requires a polynomial number of operations to emulate a quantum system. In our group, we are interested in the use of quantum computers in the field of chemistry, and we carry out research to extend current algorithms and develop new algorithms for the simulation of quantum systems. Although quantum computers powerful enough to carry out these calculations are not yet available, we believe that exploring these algorithms gives us insight into the potential power of these devices and into possible ways to find more efficient classical algorithms.
Renewable energy materials
With oil production peaking in the near future, alternative sources of energy will become increasingly important. Our research aims at predicting the properties of the diverse organic, inorganic, biological, and nano-systems that might be involved in the generation and storage of alternative energy sources. In particular, organic and nanoparticle/organic photovoltaic solar cells have the promise of a low manufacturing cost. At this moment, these solar cells have relatively low efficiencies. We are studying the physical mechanisms of solar energy absorption in these materials to understand them at the microscopic level and learn about possible strategies for improving their efficiency, therefore making them cost-effective. Our goal is to understand and predict the effects of material morphology on the exciton, electron and hole-transport properties of the device.
Electronic structure theory
Electronic structure theory allows us to understand and predict the behavior of chemical processes. Nevertheless, practical methods are approximate and fail in certain cases. We are working on improving and developing methods for the determination of the electronic structure of atoms and molecules. In particular, we are working on new methods for density functional theory (DFT) and on improvements to the quantum Monte Carlo method. These techniques are complementary: DFT is fast and reasonably accurate, and quantum Monte Carlo can be used in benchmark studies, where a definitive answer is required.
