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Primeur weekly 2021-01-11

Exascale supercomputing

Preparing an earthquake risk assessment application for exascale ...

Quantum computing

A bit too much: reducing the bit width of Ising models for quantum annealing ...

The world's first integrated quantum communication network ...

Focus on Europe

GBP 20 million funding boost for science supercomputer will drive science simulation and UK-wide innovation ...

Northern Data acquires data centre site in Northern Sweden fully powered by green energy ...

Research and Markets to issue report on High Performance Computing (HPC) Market by Component, Deployment Type, Organization Size, Server Prices Band, Application Area, and Region - Global Forecast to 2025 ...

Environmental researchers benefit from powerful supercomputer at Plymouth Marine Laboratory ...

Middleware

XSEDE welcomes new service providers ...

Hardware

IBM appoints Gary D. Cohn as Vice Chairman ...

IBM appoints Martin Schroeter as CEO of "NewCo" independent managed infrastructure services business to spin out from IBM ...

Light-based processors boost machine-learning processing ...

E4 Computer Engineering announces University of Pisa as the first customer of Ultrafast Storage, Totally Integrated (USTI), the new solution for high performance distributed block storage ...

Existing Northern Data bitcoin mining customer expands contract volume by more than 200 MW ...

Power XL Pro launched as new professional server based on AMD EPYC technology ...

Swinburne-led research team demonstrates world's fastest optical neuromorphic processor ...

Applications

Supercomputer models describe chloride's role in corrosion ...

HPC-AI Advisory Council to host HPC AI AC Conference in Japan on January, 26 ...

Insights through atomic simulation ...

Advanced materials in a snap ...

New data-driven global climate model provides projections for urban environments ...

Frequency data for stable power supply ...

Physicists observe competition between magnetic orders ...

UTSA Artificial Intelligence Consortium receives over $1 million in research funding ...

Entangling electrons with heat ...

NIO partners with NVIDIA to develop a new generation of automated driving electric vehicles ...

Navantia leverages Ansys' digital transformation solutions to design next-gen naval vessels ...

Engineering graduate student places second in international research competition ...

The Cloud

Covid-19 genome sequencing project gets major upgrade ...

IBM provides Harris-Stowe State University with $2 million in Artificial Intelligence and open hybrid Cloud technology resources to help students build modern skills ...

IBM and Avertra collaborate to drive digital transformation for energy & utilities clients with IBM Cloud ...

UJET CCaaS Cloud contact centre now available on Oracle Cloud Marketplace ...

Insights through atomic simulation


Image by Nathan Johnson, Pacific Northwest National Laboratory.
6 Jan 2021 Richland - A recent special issue inThe Journal of Chemical Physicshighlights Pacific Northwest National Laboratory's (PNNL) contributions to developing two prominent open-source software packages for computational chemistry used by scientists around the world.

PNNL researchers have been instrumental in developing the software packages, called NWChem and CP2K. These programmes offer complementary approaches to calculating electronic structure, which is fundamental to atomic behaviour and chemical bonding.

According to the abstract for this special issue, "the electronic structure community now has a wonderfully diverse arsenal of software packages available for performing calculations on molecules and materials". NWChem and CP2K are included in that arsenal.

For decades, computational chemists have been working to develop ways to effectively solve equations that describe how electrons move around atoms, how atoms connect to make molecules, and how electrons respond to stimuli. Solving these equations often requires complex calculations that consume computing time and processing resources. Computational chemists carefully develop and optimize electronic structure algorithms to balance computational efficiency with predictions accurate enough to recreate observations in actual molecular and materials systems in realistic environments.

"Now the theory, computational techniques, and processor hardware are all at a point where researchers can use these packages regularly", stated Greg Schenter, a physicist and Laboratory Fellow at PNNL.

Researchers around the world use atomistic computer simulations to explain new scientific phenomena, interpret experimental measurements, predict materials properties and the products of chemical reactions, and design new molecular systems. NWChem and CP2K provide information that allows scientists to efficiently tune, control, and design molecular processes for desired outcomes.

Researchers at PNNL use the results from these packages in their own work. They help chemists create more efficient catalysts; biologists study proteins that transform biomass into fuel; battery researchers study ion transfer in electrolytes; and geochemists and environmental scientists uncover molecular mechanisms in biogeochemical transformations.

NWChem, also known as NorthWest Chemistry, was first developed in the 1990s at the Environmental Molecular Sciences Laboratory, a U.S. Department of Energy, Office of Science user facility at PNNL. It was developed to harness the power of massively parallel supercomputers.

The code has evolved to run on computing facilities and personal computers. NWChem is now widely used at universities, other national laboratories, and computer centers around the world.

NWChem models the ground and excited-state electronic structure and dynamics of molecules and condensed-phase systems at different levels of accuracy and detail. The precision and detail of the predictions produced by NWChem allow researchers to predict properties and experimental spectroscopic signals over a broad range of systems, including molecules, nanostructures, solids, and biomolecules.

CP2K had its beginning in 2000, providing efficient models of electronic structure to simulate large chemical systems in the condensed phase to elucidate collective behavior. It performs atomistic simulations of solid-state, liquid, molecular, periodic, material, crystal, and biological systems.

Greg Schenter describes CP2K as the pocket multi-tool of molecular simulations because it has a wide range of capabilities in an easy-to-use package.

The software incorporates statistical mechanics, which makes it useful to capture phenomena in the collective dance of molecular ensembles. Because of the calculational flexibility, CP2K is widely used in the computational chemistry community and designed with efficient algorithms that are necessary for the study of heterogeneous condensed phase systems. Users can also easily modify the software to suit their computational needs.

At PNNL, NWChem has received support from the Basic Energy Sciences, Biological and Environmental Research, and Advanced Scientific Computing Research programmes, while CP2K developments have been funded by the Basic Energy Sciences programme; all of these programmes are in the U.S. Department of Energy, Office of Science.

Looking ahead, PNNL plans to continue building on its long history of advancing software tools like these for fundamental research.

"PNNL researchers have been involved with developing software tools for electronic structure calculation for decades, and the tools have advanced to efficiently describe complex phenomena. Now we are evolving the packages to work with increasingly realistic systems", Greg Schenter stated.
Source: Pacific Norhwest National Laboratory - PNNL

Back to Table of contents

Primeur weekly 2021-01-11

Exascale supercomputing

Preparing an earthquake risk assessment application for exascale ...

Quantum computing

A bit too much: reducing the bit width of Ising models for quantum annealing ...

The world's first integrated quantum communication network ...

Focus on Europe

GBP 20 million funding boost for science supercomputer will drive science simulation and UK-wide innovation ...

Northern Data acquires data centre site in Northern Sweden fully powered by green energy ...

Research and Markets to issue report on High Performance Computing (HPC) Market by Component, Deployment Type, Organization Size, Server Prices Band, Application Area, and Region - Global Forecast to 2025 ...

Environmental researchers benefit from powerful supercomputer at Plymouth Marine Laboratory ...

Middleware

XSEDE welcomes new service providers ...

Hardware

IBM appoints Gary D. Cohn as Vice Chairman ...

IBM appoints Martin Schroeter as CEO of "NewCo" independent managed infrastructure services business to spin out from IBM ...

Light-based processors boost machine-learning processing ...

E4 Computer Engineering announces University of Pisa as the first customer of Ultrafast Storage, Totally Integrated (USTI), the new solution for high performance distributed block storage ...

Existing Northern Data bitcoin mining customer expands contract volume by more than 200 MW ...

Power XL Pro launched as new professional server based on AMD EPYC technology ...

Swinburne-led research team demonstrates world's fastest optical neuromorphic processor ...

Applications

Supercomputer models describe chloride's role in corrosion ...

HPC-AI Advisory Council to host HPC AI AC Conference in Japan on January, 26 ...

Insights through atomic simulation ...

Advanced materials in a snap ...

New data-driven global climate model provides projections for urban environments ...

Frequency data for stable power supply ...

Physicists observe competition between magnetic orders ...

UTSA Artificial Intelligence Consortium receives over $1 million in research funding ...

Entangling electrons with heat ...

NIO partners with NVIDIA to develop a new generation of automated driving electric vehicles ...

Navantia leverages Ansys' digital transformation solutions to design next-gen naval vessels ...

Engineering graduate student places second in international research competition ...

The Cloud

Covid-19 genome sequencing project gets major upgrade ...

IBM provides Harris-Stowe State University with $2 million in Artificial Intelligence and open hybrid Cloud technology resources to help students build modern skills ...

IBM and Avertra collaborate to drive digital transformation for energy & utilities clients with IBM Cloud ...

UJET CCaaS Cloud contact centre now available on Oracle Cloud Marketplace ...