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Primeur weekly 2016-05-09

Focus

NIST's Robert Bohn and Oxford University's David Wallom expand on Cloud standards and the Cloud landscape ...

With trust, openness and empowerment, there is a bright future for Cloud computing, according to Microsoft's Elena Bonfiglioli ...

Quantum computing

IBM makes quantum computing available on IBM Cloud to accelerate innovation ...

Quantum logical operations realized with single photons ...

Focus on Europe

Celebrating HPC and research at University College London ...

Still time to save on ISC 2016 registration - Register by May 11 ...

Current status of the Flemish supercomputer ...

Middleware

Bright Computing names Bill Griffin as Chief Financial Officer ...

Hardware

Invitation to participate in HPC Site Census study ...

CSRA to deliver high capacity connectivity to support education priorities in Alabama ...

Cray reports first quarter 2016 financial results ...

Applications

SDSC researchers publish book on using GPU accelerators for nanosciences ...

Movidius announces deep learning accelerator and Fathom software framework ...

GPU-powered systems take top spot and set new record in Student Supercomputer Competition ...

Fine-tuning forecasts of nighttime storms on the plains ...

Sudden collapse: Supercomputing spotlight on gels ...

BSC and IrsiCaixa create bioinformatics method to predict the effectiveness of antiretroviral drugs with different HIV mutations ...

University of Wyoming faculty have until May 22 to apply for supercomputer use ...

Webinar on performance tuning and optimization of GROMACS ...

IBM and SK Holdings C&C Alliance brings Watson and the cognitive era to South Korea ...

SDSC researchers publish book on using GPU accelerators for nanosciences


2 May 2016 San Diego - Two researchers with the San Diego Supercomputer Center (SDSC) at the University of California San Diego are editors of a just-published book that explores the latest developments in electronic structure calculations on modern computer hardware and explains how graphics processing units (GPUs) can be efficiently exploited to perform such calculations more rapidly than previously possible.

The book, entitled "Electronic Structure Calculations on Graphics Processing Units - From Quantum Chemistry to Condensed Matter Physics" is co-edited by Ross Walker, an associate research professor with SDSC and adjunct associate professor in UC San Diego's Department of Chemistry and Biochemistry; and Andreas Goetz, a computational scientist with SDSC and co-director of the NVIDIA GPU Education Center at SDSC.

Ross Walker and Andreas Goetz, who authored three of the 14 chapters, introduce readers to GPU programming concepts and the essential background on electronic structure theory while the remaining chapters provide the latest examples of code developments and applications for the most widely used electronic structure methods. Electronic structure calculations are used in fields as diverse as chemistry, molecular biology, and materials science, while GPUs, originally designed for video games, are now used across a wide range of science domains to solve computationally intensive tasks very efficiently.

"Everything that surrounds us is made of atoms and electrons, from the smallest molecules to extended materials and all living matter", stated Ross Walker, who also directs the Walker Molecular Dynamics Lab at SDSC and the GPU Education Center. "The electrons are the 'glue' that keeps the atoms in molecules and materials together and determines their properties."

Understanding the electronic structure of molecules and materials is of fundamental importance because it permits scientists to better understand the behavior of matter at the nanoscale while allowing for the design of improved materials, drugs, and other key chemicals. Since electrons are very small elementary particles that move according to the laws of quantum mechanics, this requires solving the electronic Schrödinger equation.

"It is truly fascinating that we can use the laws of quantum mechanics to understand what the electrons in molecules and materials are really doing", stated Andreas Goetz. "Electronic structure calculations are used in a wide range of applications, for instance to understand chemical reactions in enzymes or catalysts, for computational drug design, or to design materials for high-efficiency photovoltaic cells."

Because analytical solutions to the Schrödinger equation are not known for many-electron systems, one has to resort to numerical approximations. "The major challenge is the complexity and numerical intensity of these calculations", added Andreas Goetz. "They require significant amounts of computational resources."

This is where GPUs, massively parallel processors with hundreds to thousands of processing units, come in. "Over the last few years there has been a tremendous growth in numerical simulations that make use of GPUs, spanning all fields of science", stated Ross Walker. "Originally designed for specialized graphics applications and visualizations, GPUs are now ubiquitous in mainstream computing platforms and many of the most powerful supercomputers."

"We are grateful for all the excellent contributions from leading scientists in the field", stated Ross Walker and Andreas Goetz. "We hope that our readers will find the book an engaging and useful reference."

The book went on sale in Europe on March 21st and is available in the U.S. starting this month.

R.C. Walker and A.W. Götz are the editors of " Electronic Structure Calculations on Graphics Processing Units - From Quantum Chemistry to Condensed Matter Physics ", published by John Wiley & Sons Ltd., 2016 - ISBN 978-1-118-66178-9.

Source: San Diego Supercomputer Center - SDSC

Back to Table of contents

Primeur weekly 2016-05-09

Focus

NIST's Robert Bohn and Oxford University's David Wallom expand on Cloud standards and the Cloud landscape ...

With trust, openness and empowerment, there is a bright future for Cloud computing, according to Microsoft's Elena Bonfiglioli ...

Quantum computing

IBM makes quantum computing available on IBM Cloud to accelerate innovation ...

Quantum logical operations realized with single photons ...

Focus on Europe

Celebrating HPC and research at University College London ...

Still time to save on ISC 2016 registration - Register by May 11 ...

Current status of the Flemish supercomputer ...

Middleware

Bright Computing names Bill Griffin as Chief Financial Officer ...

Hardware

Invitation to participate in HPC Site Census study ...

CSRA to deliver high capacity connectivity to support education priorities in Alabama ...

Cray reports first quarter 2016 financial results ...

Applications

SDSC researchers publish book on using GPU accelerators for nanosciences ...

Movidius announces deep learning accelerator and Fathom software framework ...

GPU-powered systems take top spot and set new record in Student Supercomputer Competition ...

Fine-tuning forecasts of nighttime storms on the plains ...

Sudden collapse: Supercomputing spotlight on gels ...

BSC and IrsiCaixa create bioinformatics method to predict the effectiveness of antiretroviral drugs with different HIV mutations ...

University of Wyoming faculty have until May 22 to apply for supercomputer use ...

Webinar on performance tuning and optimization of GROMACS ...

IBM and SK Holdings C&C Alliance brings Watson and the cognitive era to South Korea ...