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Primeur weekly 2020-06-29

Quantum computing

Atos takes the most powerful quantum simulator in the world to the next level with Atos QLM E ...

New model helps to describe defects and errors in quantum computers ...

Research and Markets to issue 2020 Revenue Assessment for Post-Quantum Cryptography (PQC) report ...

Focus on Europe

Iceland joined the LUMI consortium ...

LRZ to deploy HPE's Cray CS500 system to bring innovative architecture to the science of its users ...

Outcome of the e-IRG Webinar Series organized in the framework of the Croatian EU Presidency on 25-26 May 2020: Grand challenges of e-infrastructures within the new ERA ...

Spring 2020 edition of the e-IRG Magazine available ...

MareNostrum will generate a language model in Spanish based on millions of digital contents from the National Library of Spain ...

A team of bioengineering and computing experts outlines how the creation of text mining and Artificial Intelligence tools could advance biomaterials research and development ...

Barcelona Supercomputing Center releases OmpSs-2 version 2020.06 ...

Barcelona Supercomputing Center releases COMPSs version 2.7 ...

Ghent University engages Atos to build third Tier1 VSC supercomputer supporting research in Flanders ...

Dell Technologies high performance computing customers drive breakthroughs for global impact ...

Hardware

NCSA and Southern Methodist University announce new strategic partnership ...

TYAN brings the latest server advancements at its 2020 Server Solutions Online Exhibition ...

WekaIO awarded a patent for Flash Registry with Write Leveling ...

Western Digital's New NVMe SSDs and NVMe-oF solutions provide the foundation for next-generation, agile data infrastructures ...

CW-WDM MSA Group forms to drive new industry standard for optical laser sources ...

Battelle awarded contract to enable Arctic research ...

Applications

Project to calculate emissions reductions across Europe during the COVID-19 pandemic ...

Supercomputer simulations show how DNA prepares itself for repair ...

Georgia Tech engineers simulate solar cell work using supercomputers ...

A new way of designing global satellite missions ...

Process for 'two-faced' nanomaterials may aid energy, information tech ...

New transatlantic lab decodes the brain with AI ...

Ion conducting polymer crucial to improving neuromorphic devices ...

Scientists develop new tool to design better fusion devices ...

C3.ai Digital Transformation Institute announces COVID-19 awards ...

UCF Consortium announces OpenSNAPI project to develop an open, standard application programming interface for smart networking adapters ...

The Cloud

SDSC's Sherlock Cloud announces Skylab ...

Dell Technologies brings IT infrastructure and Cloud capabilities to Edge environments ...

New technique may enable all-optical data-centre networks ...

Schrödinger expands discovery efforts for COVID-19 Alliance with advanced molecular simulation leveraging high-powered parallel computing on Google Cloud ...

Nebulon emerges from stealth and announces Cloud-Defined Storage ...

Repertoire Immune Medicines receives funding from COVID-19 High Performance Computing Consortium ...

W3BCLOUD raises $20,5 million to roll out a network of data centres dedicated for the blockchain economy ...

Georgia Tech engineers simulate solar cell work using supercomputers


Four lead-free perovskites were simulated using Comet at the San Diego Supercomputer Center and Stampede2 at the Texas Advanced Computing Center. These simulations show that these materials exhibit promising features for solar energy options. They are now being synthesized for further investigation. Credit: H. Tran et al., Georgia Institute of Technology; V. Ngoc Tuoc, Hanoi University of Science and Technology.
22 Jun 2020 San Diego - Solar energy has become a popular renewable source of electricity around the world with silicon serving as the primary source due to its efficiency and stability. Because of silicon's relatively high cost, hybrid organic-inorganic perovskites (HOIPs) have emerged as a lower-cost - and highly efficient - option for solar power, according to a recent study by Georgia Institute of Technology researchers.

The name perovskite refers not only to a specific mineral (CaTiO3) found in Russia's Ural Mountains, but also to any compound that shares its structure. A search for stable, efficient, and environmentally safe perovskites has created an active avenue in current materials research, with the new Georgia Tech findings relying on simulations done on Comet at the San Diego Supercomputer Center (SDSC) and Stampede2 at the Texas Advanced Computing Center (TACC).

However, the presence of lead in the most promising perovskite candidates, methylammonium and formamidinium lead halides, has raised concerns. Moreover, these materials have shown to be unstable under certain environmental conditions.

The Georgia Tech researchers worked with colleagues at the Hanoi University of Science and Technology in Vietnam to create simulations that identified four lead-free perovskites as promising candidates for solar cell materials. Two of them have already been synthesized and the other two are recommended for further investigations.

"This research relied on large-scale computations - a first step in our overall plan, which begins with showing simulations of this chemical space of HOIPs", stated Huan Tran, a Georgia Tech materials science and engineering professor and co-author of " Lead-free HOIPs for Solar Applications ", which was published earlier this year inThe Journal of Chemical Physics.

Allocations on Comet and Stampede2 were provided via the National Science Foundation's Extreme Science and Engineering Discovery Environment (XSEDE) programme. "Next, we will use these simulations to collaborate with experimental experts who can synthesize and test the predicted HOIPs - no personal computer can handle this level of computations. Hence the XSEDE supercomputers are a critically important aspect of our project."

Huan Tran and co-author Vu Ngoc Tuoc, a theoretical physics professor at the Hanoi University of Science and Technology, relied heavily upon Comet and Stampede2 for the large-scale computations that allowed them to conduct their research at a much higher level of detail.

They also relied on the SDSC and TACC support staff to help when needed. "The technical support provided by both groups was simply excellent as they helped us solve our problems very efficiently and promptly", stated Huan Tran. "In the coming era of materials informatics, computational materials data is the most important infrastructure, and I find that Comet, Stampede2, and other XSEDE facilities provide the ideal platform for boosting the development of these areas."

This research was supported by Vingroup Innovation Foundation under project VINIF.2019.DA03, and XSEDE (TG-DMR170031). The structures of the HOIPs reported in this work are available in the supplementary material and at http://godeepdata.org/ .
Source: San Diego Supercomputer Center - SDSC

Back to Table of contents

Primeur weekly 2020-06-29

Quantum computing

Atos takes the most powerful quantum simulator in the world to the next level with Atos QLM E ...

New model helps to describe defects and errors in quantum computers ...

Research and Markets to issue 2020 Revenue Assessment for Post-Quantum Cryptography (PQC) report ...

Focus on Europe

Iceland joined the LUMI consortium ...

LRZ to deploy HPE's Cray CS500 system to bring innovative architecture to the science of its users ...

Outcome of the e-IRG Webinar Series organized in the framework of the Croatian EU Presidency on 25-26 May 2020: Grand challenges of e-infrastructures within the new ERA ...

Spring 2020 edition of the e-IRG Magazine available ...

MareNostrum will generate a language model in Spanish based on millions of digital contents from the National Library of Spain ...

A team of bioengineering and computing experts outlines how the creation of text mining and Artificial Intelligence tools could advance biomaterials research and development ...

Barcelona Supercomputing Center releases OmpSs-2 version 2020.06 ...

Barcelona Supercomputing Center releases COMPSs version 2.7 ...

Ghent University engages Atos to build third Tier1 VSC supercomputer supporting research in Flanders ...

Dell Technologies high performance computing customers drive breakthroughs for global impact ...

Hardware

NCSA and Southern Methodist University announce new strategic partnership ...

TYAN brings the latest server advancements at its 2020 Server Solutions Online Exhibition ...

WekaIO awarded a patent for Flash Registry with Write Leveling ...

Western Digital's New NVMe SSDs and NVMe-oF solutions provide the foundation for next-generation, agile data infrastructures ...

CW-WDM MSA Group forms to drive new industry standard for optical laser sources ...

Battelle awarded contract to enable Arctic research ...

Applications

Project to calculate emissions reductions across Europe during the COVID-19 pandemic ...

Supercomputer simulations show how DNA prepares itself for repair ...

Georgia Tech engineers simulate solar cell work using supercomputers ...

A new way of designing global satellite missions ...

Process for 'two-faced' nanomaterials may aid energy, information tech ...

New transatlantic lab decodes the brain with AI ...

Ion conducting polymer crucial to improving neuromorphic devices ...

Scientists develop new tool to design better fusion devices ...

C3.ai Digital Transformation Institute announces COVID-19 awards ...

UCF Consortium announces OpenSNAPI project to develop an open, standard application programming interface for smart networking adapters ...

The Cloud

SDSC's Sherlock Cloud announces Skylab ...

Dell Technologies brings IT infrastructure and Cloud capabilities to Edge environments ...

New technique may enable all-optical data-centre networks ...

Schrödinger expands discovery efforts for COVID-19 Alliance with advanced molecular simulation leveraging high-powered parallel computing on Google Cloud ...

Nebulon emerges from stealth and announces Cloud-Defined Storage ...

Repertoire Immune Medicines receives funding from COVID-19 High Performance Computing Consortium ...

W3BCLOUD raises $20,5 million to roll out a network of data centres dedicated for the blockchain economy ...