Quantum Dynamics Study of Ultrafast Electron Transfer Reactions

New Mexico State University, Las Cruces NM

Investigators

Abstract

Haobin Wang of New Mexico State University is supported by an award from the Theory, Models and Computational Methods program to develop unified multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory to simulate quantum dynamics as well as equilibrium properties for complex systems that contain both distinguishable and indistinguishable particles. The key to this method development is to employ the second quantization formalism in the actual variational calculation and to express the wave function by a recursive, layered expansion in this representation. A primary focus of the research projected involves the study of correlated electronic-nuclear dynamics in electron transport, in particular (1) The ultrafast electron transfer at dye-semiconductor interfaces (Graetzel solar cells) and (2) Electron transport through molecular junction devices. Electron transport plays an important role in many technological processes including energy conversion in solar cells and molecular electronic devices. A diverse group of researchers contribute to this project including undergraduates from under-represented groups, community college students, graduate students and collaborators from leading research groups in the U.S. and Europe.