Gaining Insights into the Properties of Materials Using
Atomistic Simulations on Large-Scale HPC Platforms
Speaker
Event Type
HPC Impact Showcase
TimeWednesday, November 15th11am -
11:30am
Location503-504
DescriptionMany of the macroscopic properties of materials are
rooted in the details of their structure at the atomic
scale. For example, the properties of real materials are
often strikingly different from those predicted by
assuming a perfectly crystalline state. Indeed, perhaps
contrary to intuition, nano or micro-scale features such
as point defects, dislocations, or grain boundaries,
often dictate the performance of materials. In order to
optimize desirable properties or avoid catastrophic
failure, it is hence crucial to be able to perform
simulation of materials with full atomistic resolution
in both space and time. One of the most powerful methods
to do so is Molecular Dynamics (MD), i.e., the direct
integration of atomic equations of motion. MD is
extremely powerful but also computationally intensive,
due to the need to resolve the motion of each individual
atom. Leveraging HPC resources is therefore critical and
a large fraction of the computing budget of national
supercomputing centers is currently spent on such
calculations.
Through different examples, I will show how massively-parallel HPC platforms provide unique opportunities to access the time and length scales required to make accurate predictions of the behavior of materials. Doing so, I will pay special attention to recently-developed techniques that leverage parallelism to extend the simulation timescales that are amenable to direct MD simulations into the milliseconds, thereby approaching experimentally relevant timescales.
Through different examples, I will show how massively-parallel HPC platforms provide unique opportunities to access the time and length scales required to make accurate predictions of the behavior of materials. Doing so, I will pay special attention to recently-developed techniques that leverage parallelism to extend the simulation timescales that are amenable to direct MD simulations into the milliseconds, thereby approaching experimentally relevant timescales.
