Yubo Yang: CSE 2015 Fellow



Nuclear Quantum Effects on the Geometry of Molecules

I will be investigating the impact of nuclear quantum effects (NQEs) on the geometries and spectra of molecules using Quantum Monte Carlo (QMC). NQEs encapsulate any difference in the prediction of a property that arises from treating the nuclei as quantum wave packets rather than classical point particles. Traditional electronic structure methods either do not include NQEs or only include them through approximate schemes such as perturbation. However, even the experimental determination of the structural and spectroscopic properties of molecules often rely on these methods. Therefore the accurate treatment of all NQEs is of interest to both theorists and experimentalists.

QMC is an electronic structure method that rivals the accuracy of state-of-the-art quantum chemistry techniques. Recent advances show that QMC has the potential to include NQEs in an essentially exact manner. However, more development is needed to make the computational results directly comparable to experiments. I hope to improve the QMC method to be able to calculate structural and spectroscopic properties of molecules with the full inclusion of NQEs, which will be directly comparable to experiments.

For a brief research video: https://youtu.be/ZjtdokPHQoY

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