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  • richardmitnick 1:30 pm on January 7, 2021 Permalink | Reply
    Tags: "Insights Through Atomic Simulation", , Calculating electronic structure- fundamental to atomic behavior and chemical bonding., , Computational chemistry, , NWChem and CP2K provide information that allows scientists to efficiently tune; control; and design molecular processes for desired outcomes., NWChem and CP2K- two prominent software packages for computational chemistry.,   

    From DOE’s Pacific Northwest National Laboratory: “Insights Through Atomic Simulation” 

    From DOE’s Pacific Northwest National Laboratory

    January 6, 2021
    Melissae Fellet

    Special issue highlights PNNL contributions to NWChem and CP2K, two prominent software packages for computational chemistry.

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    A recent special issue in The Journal of Chemical Physics highlights 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 programs offer complementary approaches to calculating electronic structure, which is fundamental to atomic behavior 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,” said 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.

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    Credit: Nathan Johnson | Pacific Northwest National Laboratory.

    NWChem: accurate ground and excited-state properties of molecules and materials.

    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: efficient calculations for molecular ensembles.

    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.

    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 programs, while CP2K developments have been funded by the Basic Energy Sciences program; all of these programs 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,” Schenter said.

    See the full article here .

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    Please help promote STEM in your local schools.

    Stem Education Coalition

    DOE’s Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

     
  • richardmitnick 11:38 am on September 29, 2018 Permalink | Reply
    Tags: Actinide chemistry, , , , , Computational chemistry, , , Microsoft Quantum Development Kit, NWChem an open source high-performance computational chemistry tool funded by DOE, ,   

    From Pacific Northwest National Lab: “PNNL’s capabilities in quantum information sciences get boost from DOE grant and new Microsoft partnership” 

    PNNL BLOC
    From Pacific Northwest National Lab

    September 28, 2018
    Susan Bauer, PNNL,
    susan.bauer@pnnl.gov
    (509) 372-6083

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    No image caption or credit

    On Monday, September 24, the U.S. Department of Energy announced $218 million in funding for dozens of research awards in the field of Quantum Information Science. Nearly $2 million was awarded to DOE’s Pacific Northwest National Laboratory for a new quantum computing chemistry project.

    “This award will be used to create novel computational chemistry tools to help solve fundamental problems in catalysis, actinide chemistry, and materials science,” said principal investigator Karol Kowalski. “By collaborating with the quantum computing experts at Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, and the University of Michigan, we believe we can help reshape the landscape of computational chemistry.”

    Kowalski’s proposal was chosen along with 84 others to further the nation’s research in QIS and lay the foundation for the next generation of computing and information processing as well as an array of other innovative technologies.

    While Kowalski’s work will take place over the next three years, computational chemists everywhere will experience a more immediate upgrade to their capabilities in computational chemistry made possible by a new PNNL-Microsoft partnership.

    “We are working with Microsoft to combine their quantum computing software stack with our expertise on high-performance computing approaches to quantum chemistry,” said Sriram Krishnamoorthy who leads PNNL’s side of this collaboration.

    Microsoft will soon release an update to the Microsoft Quantum Development Kit which will include a new chemical simulation library developed in collaboration with PNNL. The library is used in conjunction with NWChem, an open source, high-performance computational chemistry tool funded by DOE. Together, the chemistry library and NWChem will help enable quantum solutions and allow researchers and developers a higher level of study and discovery.

    “Researchers everywhere will be able to tackle chemistry challenges with an accuracy and at a scale we haven’t experienced before,” said Nathan Baker, director of PNNL’s Advanced Computing, Mathematics, and Data Division. Wendy Shaw, the lab’s division director for physical sciences, agrees with Baker. “Development and applications of quantum computing to catalysis problems has the ability to revolutionize our ability to predict robust catalysts that mimic features of naturally occurring, high-performing catalysts, like nitrogenase,” said Shaw about the application of QIS to her team’s work.

    PNNL’s aggressive focus on quantum information science is driven by a research interest in the capability and by national priorities. In September, the White House published the National Strategic Overview for Quantum Information Science and hosted a summit on the topic. Through their efforts, researchers hope to unleash quantum’s unprecedented processing power and challenge traditional limits for scaling and performance.

    In addition to the new DOE funding, PNNL is also pushing work in quantum conversion through internal investments. Researchers are determining which software architectures allow for efficient use of QIS platforms, designing QIS systems for specific technologies, imagining what scientific problems can best be solved using QIS systems, and identifying materials and properties to build quantum systems. The effort is cross-disciplinary; PNNL scientists from its computing, chemistry, physics, and applied mathematics domains are all collaborating on quantum research and pushing to apply their discoveries. “The idea for this internal investment is that PNNL scientists will take that knowledge to build capabilities impacting catalysis, computational chemistry, materials science, and many other areas,” said Krishnamoorthy.

    Krishnamoorthy wants QIS to be among the priorities that researchers think about applying to all of PNNL’s mission areas. With continued investment from the DOE and partnerships with industry leaders like Microsoft, that just might happen.

    See the full article here .

    five-ways-keep-your-child-safe-school-shootings

    Please help promote STEM in your local schools.

    Stem Education Coalition

    Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

    PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.

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