Qi Yu

2PUBLICATIONS
6CO-AUTHORS
Theoretical quantum chemistryProcess control and simulation
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Publications (2)

|Mar 23, 2022
Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths.

Qi Yu, Patrick E Schneider, Sharon Hammes-Schiffer

|Feb 02, 2022
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods.

Paul L Houston, Chen Qu, Apurba Nandi

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Frequent Collaborators

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Paul L Houston

1 joint publications

Chen Qu

1 joint publications

Apurba Nandi

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