- Algorithms to explore free energy surface, potential energy surface
- Atomistic simulations of phase stability, mechanisms of phase transitions, defect stability in semiconductors and insulators
- Simulations of microscopic mechanisms of mechanical deformation
Honors and Awards
- Physical and Life Science Directorate award for excellence in publication (2014)
Selected (Recent) Publications
- Amit Samanta, Mark E Tuckerman, Tang Qing Yu, Weinan E, "Microscopic mechanisms of equilibrium melting of a solid",
Science, 346, 729-732 (2014).
- Amit Samanta, Ming Chen, Tang Qing Yu, Mark Tuckerman, Weinan E, "Sampling saddle points on a free energy surface",
Journal of Chemical Physics, 140 (16), 164109 (2014).
- Tang Qing Yu, P. Y. Chen, Ming Chen, Amit Samanta, Eric Vanden-Eijnden, Mark Tuckerman, "Order-parameter aided temperature accelerated sampling for the exploration of crystal polymorphism and the solid-liquid phase transitions",
Journal of Chemical Physics, 140 (21), 214109 (2014).