Development and applications of advanced numerical methods for materials engineering and design

Huan Tran, Georgia Institute of Technology

0000-0002-8093-9426

XSEDE Allocation Request DMR170031

Abstract:

We apply for a renewal of the research allocation DMR170031, Development and applications of advanced numerical methods for materials engineering and design. We propose three projects, including (1) Functional materials discovery by structure prediction and machine-learning methods, (2) Machine-learning guided structure prediction method, and (3) Computation-experimental efforts for exploring new functional materials. These projects are designed to actively contributing the to materials design and discovery. We request 1,800,000 SUs (cpu-hours) on Comet and Expanse, its successor at SDSC for these projects.

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Allocations:

2020	SDSC Expanse Projects Storage	500.0 GB
2020	SDSC Dell Cluster with AMD Rome HDR IB (Expanse)	650,000.0 Core-hours
2020	SDSC Dell Cluster with Intel Haswell Processors (Comet)	155,000.0 SUs
2020	SDSC Medium-term disk storage (Data Oasis)	500.0 GB
The estimated value of these awarded resources is $5,392.00. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2019	SDSC Dell Cluster with Intel Haswell Processors (Comet)	1,291,749.0 SUs
2019	SDSC Medium-term disk storage (Data Oasis)	500.0 GB
The estimated value of these awarded resources is $19,558.24. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.

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