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| Our research involves the simulation of novel materials
from an atomistic level. We use a range of methods to scale
from highly accurate quantum mechanics based methods that
probe 10-100 atoms up to simulations involving thousands of
atoms based on parameterized potential models. This multi-scale
modeling approach links information on the atomic level to
experimentally observable macroscopic properties. The ability
to simulate the properties of materials accurately can be
critical to gaining insight on the underlying phenomena and
ultimately the design of novel materials. |
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