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

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) "Exploring new degradation-tolerance organic-inorganic hybrid perovskites for solar cell applications". These projects are aligned within the broad scope of "Development and applications of advanced numerical methods for materials engineering and design", actively contributing the to materials design and discovery. We request 1,800,000 SUs (cpu-hours) on Comet for these projects.

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 $42,818.72. 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.
2017	TACC Long-term tape Archival Storage (Ranch)	1,024.0 GB
2017	SDSC Medium-term disk storage (Data Oasis)	1,024.0 GB
2017	SDSC Dell Cluster with Intel Haswell Processors (Comet)	273,802.0 SUs
2017	TACC Dell/Intel Knights Landing, Skylake System (Stampede2)	17,523.0 Node Hours
The estimated value of these awarded resources is $14,309.45. 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.

There are no other allocations for this project.

There are no prior titles for this project.