Chemical processes can be formally described using first-principlesmethods by solving the time-dependent Schrodinger equation. Analyticaland numerical solutions of the equations that describe chemicalprocesses are amongst the fundamental activities of theoretical chemistry. Thefield of quantum information theory emerges from therealization that information is not independent of the fundamental physical lawsfor processing and storing it. If the system that processes information isquantum mechanical, in certain cases, it can solve algorithmic problems moreefficiently than if this information was processed classically. Algorithmdevelopment is the subject of the sub-field of quantum information theory known asquantum computing. Therefore, quantum mechanical processes,such as molecules undergoing chemical reactions, can be thought of as quantuminformation processing events. My research lies at the intersection of thesefields. I seek to employ the formalism, methods and applications of both quantuminformation and theoretical chemistry to study problems ofchemical relevance.In particular, I have worked on the simulation of chemical systems using quantum computers (theoretically and collaborating with experimentalists), and the development of time-dependendent density functional theory for open quantum systems, amonst other developments summarized here.

Quantum information and quantum computation for chemistry

240th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.