METHOD DEVELOPMENT IN MQD AND QC
About
Much of what our group studies depends on tools that do not yet exist off the shelf: an accurate potential energy surface for a new system, or a numerical scheme capable of propagating the Schrödinger equation for a system too large or too anharmonic for standard approaches. This project is where those tools get built. We develop and refine methods for representing potential energy surfaces from electronic structure data, and we extend the Multi-Configuration Time-Dependent Hartree (MCTDH) approach and related quantum dynamics techniques to new classes of problems – larger systems, inelastic scattering, and rovibrational bound states of molecular complexes. The methods developed here underpin our work in atmospheric chemistry, astrophysics/astrochemistry, and molecule-surface dynamics.
Representative Work
- Intermolecular rovibrational bound states of H2O-H2 dimer from a MultiConfiguration Time Dependent Hartree approach, Chem. Phys. Lett. (2019).
- Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree (MCTDH) approach, Chem. Phys. Lett. (2017).
- Automated Construction of Potential Energy Surfaces, Mol. Phys. (2016).
- Resonances of HCO computed using an approach based on the Multiconfiguration Time Dependent Hartree Method, JPCA (2015).
People
Steve Ndengue
Conrad Seib-Levinson
Heshu Yin
Yijin Yuan
Lann Wallace
Ellie Park
