Roberts '12 Explores Monte Carlo Enhancement Strategies

August 19, 2011 Sarah Schwartz

For the second consecutive summer, Chemistry major Kelsey Roberts ’12 is conducting research on a study titled “Smart Darting in Variational and Diffusion Monte Carlo” with Dr. Emanuele Curotto, Professor of Chemistry. They are mapping the sampling problems that arise in a family of potential energy surfaces that are multidimensional, rugged, but exactly solvable both for classical and quantum theories.

Monte Carlo simulations use random numbers for solving quantitative problems. These methods are heavily employed by a large community of researchers and are applied to determine in numerous areas of theoretical and computational chemistry, ranging from simulations of biomolecules and biological processes, to material science research. However, as matter grows beyond few atoms, rare event sampling becomes more and more difficult to perform. As a result, current sampling methods may require resources beyond our means.

Finding that the model they have called (DW)_n for n-dimensional double well, comprises a rigorous test for stochastic algorithms, Roberts has taken the summer to explore sampling enhancement strategies to be integrated into the Diffusion Monte Carlo algorithm. She will be using the research as part of her Senior Capstone project.

“Conducting computer-based research can be frustrating at times but it helps that Dr. Curotto is always so excited and enthusiastic about everything that he does,” says Roberts. “It definitely makes the process a lot more enjoyable and interesting.”

If the study yields significant results, Curotto hopes to publish their findings. Roberts plans to enter a doctorate program in Organic Chemistry in Fall 2012.

“One of the very best things that Arcadia offers its students is the opportunity to conduct state-of-the-art research one-on-one with our gifted faculty,” said Arcadia’s President Carl (Tobey) Oxholm III.

“Here, discovery and innovation are not just read about in books—they are experienced with the hands and a mentor. These experiences prepare our students well for graduate schools and careers and help to ensure that our country will have creative minds eager to take on new challenges. But these experiences also create informed citizens, as our students know firsthand how difficult true scientific inquiry is and are better able to evaluate and participate in public discourse about scientific issues that will have local, national and global significance in the coming decades.”

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