Chemistry Department Seminar Presented by Prof. Sharon Hammes-Schiffer: "Nuclear-Electronic Orbital Approach for Quantum Chemistry and Dynamics"

The Department of Chemistry is will be hosting Professor Sharon Hammes-Schiffer (Princeton University) for a seminar, "Nuclear-Electronic Orbital Approach for Quantum Chemistry and Dynamics" on Tuesday, April 21 at 11.45am in French Science 2237.

The nuclear-electronic orbital (NEO) approach directly incorporates nuclear quantum effects and non-Born-Oppenheimer effects into quantum chemistry calculations and molecular dynamics simulations. This approach treats specified nuclei, typically protons, quantum mechanically on the same level as the electrons with multicomponent density functional theory (DFT) or wavefunction methods, such as coupled-cluster and multireference approaches. Nuclear delocalization and anharmonic zero-point energy are inherently included in energy calculations, geometry optimizations, reaction paths, and dynamics. The NEO approach also provides accurate descriptions of excited electronic, vibrational, and vibronic states, as well as nuclear tunneling and nonadiabatic dynamics. The real-time NEO methods enable nonequilibrium nuclear-electronic quantum dynamics simulations beyond the Born-Oppenheimer approximation for investigating thermal and photoexcited chemical reactions. NEO calculations can be performed in implicit or explicit solvent, proteins, or periodic solids. This talk will present foundational and recently developed NEO methods as well as chemical applications. The applications will include pKa calculations, quantum mechanical/molecular mechanical free energy simulations of enzyme reactions, photoinduced proton transfer, high-pressure superconducting hydrides and ice, and polaritonic and plasmonic chemistry.

We look forward to hosting Prof. Hammes-Schiffer. Learn more about the Hammes-Schiffer lab and their work on the development and application of theoretical and computational methods to understand the fundamental physical principles underlying chemical processes here: https://chemistry.princeton.edu/faculty-research/faculty/sharon-hammes-schiffer/