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We are using a combination of atomistic simulation techniques to study mechanical, structural, and energetic properties of materials. We use first principles and interatomic potentials methods, both singly and in a dynamically coupled simulations, to study properties such as fracture and friction, defect diffusion, and reactions in a solvent. We also develop and apply free energy calculation methods to molecular systems and solid-state structural transformations. Finally, we are working on developing and applying advanced machine-learning based interatomic potentials to computational materials science problems. The methods are implemented on massively parallel computers including in-house clusters and off-site dedicated parallel machines.
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William C. Witt,Cas van der Oord,Elena Gelzinyte, Teemu Jarvinen, Andres Ross,James P. Darby, Cheuk Hin Ho, William J. Baldwin,Matthias Sachs,James Kermode,Noam Bernstein,Gabor Csanyi,
JOURNAL OF CHEMICAL PHYSICSno. 16 (2023)
Bulletin of the American Physical Society (2021)
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Nathan Nakamura,Laisuo Su,Han Wang,Noam Bernstein,Shikhar Krishn Jha,Elizabeth Culbertson, Haiyan Wang, Simon J. L. Billinge,C. Stephen Hellberg, B. Reeja-Jayan
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