Dr. Curotto, Jake ’16 Publish on Diffusion Monte Carlo

February 2, 2021 Caitlin Burns

By Katherine Haines '21

Dr. Manny Curotto, professor and chair of the Chemistry and Physics Department, and alumna Lena Jake ’16 published a research paper, “On Diffusion Monte Carlo in spaces with multi-valued maps, boundaries and gradient torsion,” in the January edition of Chemical Physics Letters

Dr. Curotto and Jake began this research while she was a student in 2015. The paper focuses on importance sampling in Diffusion Monte Carlo (DMC) simulations in spaces with non-Cartesian coordinates, demonstrated by the Smoluchowski operator.

“We demonstrate that in spaces with nonzero advection the Smoluchowski operator for any nontrivial trial wavefunction does not converge to the exact result,” the paper summarizes. “Rather, every drift term is equivalent to some advection in a manifold that contains the physical space of the system.” 

Read the Full Paper

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