a national resource for computational science education

HOME BWPEP Shodor Blue Waters

View Position
Project TitleKinetic Monte Carlo study of crystal growth
SummaryThe goal of the project is to develop a viable three dimensional kinetic Monte Carlo (KMC) model for the growth of quantum dots that captures the properties of heteroepitaxy. We will start with a 2D lattice model and move on to an off-lattice 3D model.
Job DescriptionThe off-lattice KMC method requires a potential for modeling the interaction
between particles. The student will investigate several potentials and the
necessary approximations required for speedup. In addition, the student will
investigate a few optimisation algorithms required for "dynamics" in the KMC
algorithm. These will involve substantial programming and tests in serial
and in parallel.
Use of Blue WatersWe will use Blue Waters primarily for running the KMC algorithm in parallel.
In previous work on 2D off-lattice KMC, we found the force computation and
optimization to be the most cpu intensive. We anticipate an 8-fold increase
in computational cost in 3D. We will counter the increased computational
cost by parallelising the force-computation and optimization routines. We
anticipate using a modest (about 512) number of processors.
Additionally, we will take advantage of the resources offered by Blue Waters
to run large simulations of our project over several test variables.
Conditions/QualificationsMust be an undergraduate at Bates College.
Should have completed the Calculus sequence and a course in linear algebra.
Must have some programming experience, preferably in Fortran or C.
Start Date06/01/2017
End Date05/31/2018
LocationBates College, Department of Mathematics, Lewiston, ME
Benjamin Eckardt