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Primeur weekly 2016-11-14

Exascale supercomputing

Berkeley Lab to lead AMR co-design centre for DOE's Exascale Computing Project ...

Exascale Computing Project announces $48 million to establish Exascale co-design centres ...

US Exascale Computing Project awards $34 million for software development ...

Quantum computing

Breakthrough in the quantum transfer of information between matter and light ...

Focus on Europe

European Commission reveals its forthcoming call for energy efficient, high performance processors ...

World-leading HPC centres partner to form accelerated computing institute ...

Atos Bull to boost Dutch research at SURFsara with first Bull sequana supercomputer installed ...

Middleware

Allinea tools yield a 50% speed up for genome applications at the Earlham Institute ...

NERSC's 'Shifter' scales up to more than 9,000 Cori KNL processors ...

DDN's Big Data storage provides Aalto University ample capacity and fast access to vital research data ...

DDN unveils industry's fastest multi-level security Lustre solution ...

DDN delivers new burst buffer appliance and updates block and file appliances, completing total product line refresh ...

Atos Bull tackles storage bottlenecks for High Performance Computing ...

Cycle Computing debuts the newest version of its groundbreaking CycleCloud ...

Hardware

University of Toronto selects CoolIT Systems to liquid cool signal processor for CHIME project ...

CoolIT Systems optimizes Trade and Match solution with custom closed-loop liquid cooling ...

SDSC to host high-speed, large data transfer experiment at SC16 Show ...

Cray XC40 "Theta" supercomputer accepted at Argonne National Laboratory ...

Cray launches next-generation supercomputer: the Cray XC50 ...

Cray reports third quarter 2016 financial results ...

Mellanox drives Virtual Reality to new levels with breakthrough performance ...

Mellanox announces 200Gb/s HDR InfiniBand solutions enabling record levels of performance and scalability ...

Computers made of genetic material? ...

CoolIT Systems to showcase best-in-class HPC liquid cooling offering at SC16 ...

Applications

BoschDoc, AHCODA-DB and OpenML winners of the Data Prize 2016 ...

Blue Waters simulates largest membrane channel made of DNA origami ...

Cray joins iEnergy, the oil and gas industry's foremost community for exploration and production ...

Large-scale computer simulations reveal biological growth processes ...

NASA science and technology advancements demonstrated at Supercomputing Conference ...

Unlocking big genetic datasets ...

Accelerating cancer research with deep learning ...

System opens up high-performance programming to non-experts ...

Studying structure to understand function within 'material families' ...

Chury is much younger than previously thought ...

TOP500

Global supercomputing capacity creeps up as Petascale systems blanket Top 100 ...

InfiniBand chosen by nearly 4x more end-users versus proprietary offerings in 2016 as shown on the TOP500 supercomputers list ...

The Cloud

SURFnet selects eight Cloud providers for Dutch education and research ...

Studying structure to understand function within 'material families'


The researchers are using this supercomputer, JUQUEEN, in Jülich, Germany, to run extensive numerical simulations. Credit: Forschungszentrum Jülich.
8 Nov 2016 Juelich - Carbon, silicon, germanium, tin and lead are all part of a family that share the same structure of their outermost electrons, yet range from acting as insulators to semiconductors to metals.Is it possible to understand these and other trends within element families? InThe Journal of Chemical Physics, researchers describe probing the relationship between the structure - arrangement of atoms - and function - physical properties - of a liquid metal form of the element bismuth.

As Francis Crick, one of Britain's great scientists, once stated: "If you want to understand function, study structure." Within the realm of chemical physics, a clear example of this is the two forms of carbon - diamond and graphite. While they differ only in the atomic arrangement of atoms of a single element, their properties are quite different.

Differences between the properties of seemingly similar elements of a "family" can be intriguing. Carbon, silicon, germanium, tin and lead are all part of a family that share the same structure of their outermost electrons, yet range from acting as insulators - carbon - to semiconductors - silicon and germanium - to metals - tin and lead.

Is it possible to understand these and other trends within element families? In an article in The Journal of Chemical Physics , from AIP Publishing, a group of researchers from Peter Grünberg Institute (PGI) in Germany, and Tampere University of Technology and Aalto University in Finland, describe their work probing the relationship between the structure - arrangement of atoms - and function - physical properties - of a liquid metal form of the element bismuth.

"There are relatively few - less than 100 - stable elements, which means that their trends are often easier to discern than for those of alloys and compounds of several elements", stated Robert O. Jones, a scientist at PGI.

The group's present work was motivated largely by the availability of high-quality experimental data - inelastic x-ray scattering (IXS) and neutron diffraction - and the opportunity to compare it with results for other liquids of the Group 15 nitrogen family - phosphorus, arsenic, antimony and bismuth. Phosphorus seems to have two liquid phases, and the amorphous form of antimony obtained by cooling the liquid crystallizes spontaneously and explosively.

Their structural studies use extensive numerical simulations run on one of the world's most powerful supercomputers, JUQUEEN, in Jülich, Germany.

"We're studying the motion of more than 500 atoms at specified temperatures to determine the forces on each atom and the total energy using density functional calculations", Robert O. Jones explained. "This scheme, for which Walter Kohn was awarded the 1998 Nobel Prize in chemistry, doesn't involve adjustable parameters and has given valuable predictions in many contexts." While density functional theory is in principle exact, it is necessary to utilize an approximate functional.

The positions and velocities of each atom, for example, are "stored at each step of a 'molecular dynamics' simulation, and we use this information to determine quantities that can be compared with experiment", he continued. "It's important to note that some quantities that are given directly by the simulation, such as the positions of the atoms, can only be inferred indirectly from the experiment, so that the two aspects are truly complementary."

One of their most surprising and pleasing results was "the excellent agreement with recent IXS results", Robert O. Jones stated. "One of the experimentalists involved noted that the agreement of our results with the IXS 'is really quite beautiful', so that even small differences could provide additional information. In our experience, it's unusual to find such detailed agreement."

In terms of applications, the group's work "provides further confirmation that simulations and experiments complement each other and that the level of agreement can be remarkably good - even for 'real' materials", Robert O. Jones pointed out. "However, it also shows that extensive, expensive, and time-consuming simulations are essential if detailed agreement is to be achieved."

Robert O. Jones and his colleagues have extended their approach to even longer simulations in liquid antimony at eight different temperatures, with the goal of understanding the "explosive" nature of crystallization in amorphous antimony (Sb).

"We've also run simulations of the crystallization of amorphous phase change materials over the timescale - up to 8 nanoseconds - that is physically relevant for DWD-RW and other optical storage materials", he added, emphasizing that these types of simulations on computers today typically require many months. "They show, however, just how valuable they can be, and the prospects with coming generations of computers - with even better optimized algorithms - are very bright."

The prospects of applications within other areas of materials science are extremely good, but the group is now turning its attention to memory materials of a different type - for which the formation and disappearance of a conducting bridge (a metallic filament) in a solid electrolyte between two electrodes could be the basis of future storage materials.

"Details of the mechanism of bridge formation are the subject of speculation, and we hope to provide insight into what really happens", Robert O. Jones stated.

Source: American Institute of Physics (AIP)

Back to Table of contents

Primeur weekly 2016-11-14

Exascale supercomputing

Berkeley Lab to lead AMR co-design centre for DOE's Exascale Computing Project ...

Exascale Computing Project announces $48 million to establish Exascale co-design centres ...

US Exascale Computing Project awards $34 million for software development ...

Quantum computing

Breakthrough in the quantum transfer of information between matter and light ...

Focus on Europe

European Commission reveals its forthcoming call for energy efficient, high performance processors ...

World-leading HPC centres partner to form accelerated computing institute ...

Atos Bull to boost Dutch research at SURFsara with first Bull sequana supercomputer installed ...

Middleware

Allinea tools yield a 50% speed up for genome applications at the Earlham Institute ...

NERSC's 'Shifter' scales up to more than 9,000 Cori KNL processors ...

DDN's Big Data storage provides Aalto University ample capacity and fast access to vital research data ...

DDN unveils industry's fastest multi-level security Lustre solution ...

DDN delivers new burst buffer appliance and updates block and file appliances, completing total product line refresh ...

Atos Bull tackles storage bottlenecks for High Performance Computing ...

Cycle Computing debuts the newest version of its groundbreaking CycleCloud ...

Hardware

University of Toronto selects CoolIT Systems to liquid cool signal processor for CHIME project ...

CoolIT Systems optimizes Trade and Match solution with custom closed-loop liquid cooling ...

SDSC to host high-speed, large data transfer experiment at SC16 Show ...

Cray XC40 "Theta" supercomputer accepted at Argonne National Laboratory ...

Cray launches next-generation supercomputer: the Cray XC50 ...

Cray reports third quarter 2016 financial results ...

Mellanox drives Virtual Reality to new levels with breakthrough performance ...

Mellanox announces 200Gb/s HDR InfiniBand solutions enabling record levels of performance and scalability ...

Computers made of genetic material? ...

CoolIT Systems to showcase best-in-class HPC liquid cooling offering at SC16 ...

Applications

BoschDoc, AHCODA-DB and OpenML winners of the Data Prize 2016 ...

Blue Waters simulates largest membrane channel made of DNA origami ...

Cray joins iEnergy, the oil and gas industry's foremost community for exploration and production ...

Large-scale computer simulations reveal biological growth processes ...

NASA science and technology advancements demonstrated at Supercomputing Conference ...

Unlocking big genetic datasets ...

Accelerating cancer research with deep learning ...

System opens up high-performance programming to non-experts ...

Studying structure to understand function within 'material families' ...

Chury is much younger than previously thought ...

TOP500

Global supercomputing capacity creeps up as Petascale systems blanket Top 100 ...

InfiniBand chosen by nearly 4x more end-users versus proprietary offerings in 2016 as shown on the TOP500 supercomputers list ...

The Cloud

SURFnet selects eight Cloud providers for Dutch education and research ...