Computational science

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<li> <a href="https://web.archive.org/web/20230205043120/http://nistdigitalarchives.contentdm.oclc.org/" class="usa-nav__link">NIST Digital Archives</a> </li> <li> <a href="/web/20230205043120/https://www.nist.gov/nist-museum" class="usa-nav__link">NIST Museum</a> </li> <li> <a href="/web/20230205043120/https://www.nist.gov/nist-and-nobel" class="usa-nav__link">NIST and the Nobel</a> </li> </ul> </li> <li class="usa-nav__submenu-item"> <a href="/web/20230205043120/https://www.nist.gov/education" class="usa-nav__link">Educational Resources</a> </li> </ul> </div> </div> </div> </li> </ul> </div> </nav> </header>  </div> <div class="grid-container"> <div data-drupal-messages-fallback class="hidden"></div> </div> <div id="block-nist-www-content" class="nist-block"> <section class="nist-page__content usa-section clearfix"> <a id="main-content" tabindex="-1"></a> <div> <div class="nist-section-header nist-section-header--topic nist-section-header--hero"> <div class="nist-section-header__top grid-container"> <a href="/web/20230205043120/https://www.nist.gov/information-technology">Information Technology</a> </div> <div class="nist-section-header__sub"> <div class="nist-section-header__main grid-container"> <div class="grid-row"> <div class="nist-section-header__title"> <h1 class="nist-page__title">Computational science</h1> </div> </div> </div> </div> </div> </div> <div class="grid-container"> <div class="nist-page__region nist-page__region--topic-description padding-top-4 margin-top-1"> <div class="nist-region-heading"> <h2>Overview</h2> </div> <div class="grid-row"> <div class="tablet:grid-col-8 padding-right-5 margin-bottom-4"> <div class="text-with-summary"> <p>Theorists have always developed mathematical models to attempt to gain insight into how physical systems operate. However, rapid advances in computational capabilities over the last several decades have enabled the creation of high-fidelity simulation software based on those models, which are then exercised as a proxy for learning about the real world. This new approach, which serves as a complement to pure theory and experiment, has come to be known as <em>computational science</em>.</p> <p>Effective computational science research requires expertise in mathematical modeling, numerical analysis, software engineering, high-performance computing, and statistics, as well as a deep understanding of the technical application area under study. As a result, it is a deeply interdisciplinary endeavor, requiring the combined efforts of computer scientists, mathematicians, statisticians, and application scientists.</p> <p>At NIST, computational scientists work to predict properties of atomic, chemical, biological, and material systems from first principles, as well as for engineered systems, such as buildings and communication networks. Others use computation to study how fires and their contaminants spread within buildings and at the wildland-urban interface. NIST mathematicians work to develop more efficient and accurate numerical methods that enable higher fidelity simulations, computer scientists develop techniques and tools to map such computations onto modern parallel and distributed computing systems, and to visualize the often complex data that emerges. More mature research efforts can result in the distribution of well-engineered software enabling members of the broader scientific community to perform simulation studies of their own.</p> </div> </div> <div class="tablet:grid-col-4"> </div> </div> </div> </div> <div class="nist-page__region nist-page__region--main"> <div class="nist-block"> <div class="grid-container margin-y-4"> <div class="paragraph paragraph--type--dynamic-content-list-topic paragraph--view-mode--default"> <div class="nist-region-heading"> <h2> <div class="string">Awards</div> </h2> </div> <div class="nist-block "> <div class="viewsreference"><div class="views-element-container"><div class="js-view-dom-id-2c9e55952404d826bb4e8e16098474d87b69ba896ee9fa5ff17bed0fe2eca6f9"> <div> <article role="article" about="/awards/2016-aaas-fellow-ron-boisvert" class="nist-teaser"> <div class="nist-teaser__image"> <div class="entity-reference"> <a href="/web/20230205043120/https://www.nist.gov/awards/2016-aaas-fellow-ron-boisvert" hreflang="en"><img src="/web/20230205043120im_/https://www.nist.gov/sites/default/files/styles/thumbnail/public/images/2016/12/13/ronboisvert.jpg?itok=2KOk9gmp" width="85" height="100" alt="Photo of Ron Boisvert" loading="lazy" typeof="foaf:Image"/> </a> </div> </div> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/awards/2016-aaas-fellow-ron-boisvert"><span>2016 AAAS Fellow - Ron Boisvert</span> </a></h3> </header> <div class="nist-teaser__content"> <div class="text-long">Ron Boisvert is recognized for his distinguished contributions to the fields of mathematical software and computational science, excellence</div> </div> </div> </article> </div> <footer> <div class="link-list"><a href="/web/20230205043120/https://www.nist.gov/awards/topic/248716">View All Awards</a></div> </footer> </div> </div> </div> </div> </div> </div> <div class="grid-container margin-y-4"> <div class="paragraph paragraph--type--dynamic-content-list-topic paragraph--view-mode--default"> <div class="nist-region-heading"> <h2> <div class="string">Projects and Programs</div> </h2> </div> <div class="nist-block "> <div class="viewsreference"><div class="views-element-container"><div class="js-view-dom-id-3b5702c8f6129fca741898a407fb9473cc9df61d22edfd1d5c13579de8b0125a"> <div> <article role="article" about="/programs-projects/temporal-computing" class="nist-teaser"> <div class="nist-teaser__image"> <div class="entity-reference"> <a href="/web/20230205043120/https://www.nist.gov/programs-projects/temporal-computing" hreflang="en"><img src="/web/20230205043120im_/https://www.nist.gov/sites/default/files/styles/thumbnail/public/images/2020/02/07/temp1.jpg?itok=OQOhtVrw" width="100" height="81" alt="Fig. 1. Time re-Envisioned: Not a biproduct of computation but the domain in which information is encoded. Leads to different mathematical functions becoming energy efficient primitives." loading="lazy" typeof="foaf:Image"/> </a> </div> </div> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/programs-projects/temporal-computing"><span>Temporal Computing</span> </a></h3> <div class="nist-teaser__type"> <div class="nist-badge display-inline-block margin-y-1 nist-badge--blue boolean">Ongoing</div> </div> </header> <div class="nist-teaser__content"> <div class="text-long"> The human brain does some types of information processing, like speech recognition, image recognition, or video processing, much more efficiently than can be </div> </div> </div> </article> </div> <div> <article role="article" about="/programs-projects/spintronics-neuromorphic-computing" class="nist-teaser"> <div class="nist-teaser__image"> <div class="entity-reference"> <a href="/web/20230205043120/https://www.nist.gov/programs-projects/spintronics-neuromorphic-computing" hreflang="en"><img src="/web/20230205043120im_/https://www.nist.gov/sites/default/files/styles/thumbnail/public/images/2020/02/21/spin_full.png?itok=Cm7DiFFu" width="100" height="71" alt="Fig. 1. Die containing 285 superparamagnetic tunnel junctions." loading="lazy" typeof="foaf:Image"/> </a> </div> </div> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/programs-projects/spintronics-neuromorphic-computing"><span>Spintronics for Neuromorphic Computing</span> </a></h3> <div class="nist-teaser__type"> <div class="nist-badge display-inline-block margin-y-1 nist-badge--blue boolean">Ongoing</div> </div> </header> <div class="nist-teaser__content"> <div class="text-long"> One of the most promising new approaches to next generation information processing is spintronics, where information is carried with electronic spin rather than </div> </div> </div> </article> </div> <div> <article role="article" about="/programs-projects/combinatorial-testing" class="nist-teaser"> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/programs-projects/combinatorial-testing"><span>Combinatorial Testing</span> </a></h3> <div class="nist-teaser__type"> <div class="nist-badge display-inline-block margin-y-1 nist-badge--blue boolean">Ongoing</div> </div> </header> <div class="nist-teaser__content"> <div class="text-long"> Combinatorial methods can reduce costs for software testing, and have significant applications in software engineering: Combinatorial or t-way testing is a </div> </div> </div> </article> </div> <div> <article role="article" about="/programs-projects/software-and-data-carpentry" class="nist-teaser"> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/programs-projects/software-and-data-carpentry"><span>Software and Data Carpentry</span> </a></h3> <div class="nist-teaser__type"> <div class="nist-badge display-inline-block margin-y-1 nist-badge--blue boolean">Ongoing</div> </div> </header> <div class="nist-teaser__content"> <div class="text-long"> NIST actively participates as a member of the Carpentries organization for capacity building of essential knowledge in data and computational skills to further </div> </div> </div> </article> </div> <footer> <div class="link-list"><a href="/web/20230205043120/https://www.nist.gov/laboratories/projects-programs/topic/248716">View All Projects/Programs</a></div> </footer> </div> </div> </div> </div> </div> </div> <div class="grid-container margin-y-4"> </div> <div class="grid-container margin-y-4"> <div class="paragraph paragraph--type--dynamic-content-list-topic paragraph--view-mode--default"> <div class="nist-region-heading"> <h2> <div class="string">News and Updates</div> </h2> </div> <div class="nist-block "> <div class="viewsreference"><div class="views-element-container"><div class="js-view-dom-id-70f072eb88a1c37ed077bd75409a1966d3802c011e95daba9d149dfa74dd18ca"> <div> <article role="article" about="/news-events/news/2021/12/ieee-approves-cloud-computing-standard-aided-nist" typeof="schema:Article" class="nist-teaser"> <div class="nist-teaser__image"> <div class="entity-reference"> <a href="/web/20230205043120/https://www.nist.gov/news-events/news/2021/12/ieee-approves-cloud-computing-standard-aided-nist" hreflang="en"><img src="/web/20230205043120im_/https://www.nist.gov/sites/default/files/styles/thumbnail/public/images/2021/12/20/cloud.federation.pane_.of_.glass_.png?itok=LNha3Gnf" width="100" height="54" alt="A user creates their own federation from different clouds and organizations" loading="lazy" typeof="foaf:Image"/> </a> </div> </div> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/news-events/news/2021/12/ieee-approves-cloud-computing-standard-aided-nist"><span property="schema:name">IEEE Approves Cloud Computing Standard, Aided by NIST</span> </a></h3> <div class="nist-teaser__date"> <div class="daterange"><time datetime="2021-12-21T12:00:00Z">December 21, 2021</time> </div> </div> </header> <div class="nist-teaser__content"> <div property="schema:text" class="text-with-summary">On December 8, 2021, the IEEE Standards Association Standards Board approved the IEEE 2302-2021 Standard for Intercloud Interoperability and Federation produced</div> </div> </div> </article> </div> <div> <article role="article" about="/news-events/news/2021/07/ultracold-transistors-serve-their-own-memory-devices" typeof="schema:Article" class="nist-teaser"> <div class="nist-teaser__image"> <div class="entity-reference"> <a href="/web/20230205043120/https://www.nist.gov/news-events/news/2021/07/ultracold-transistors-serve-their-own-memory-devices" hreflang="en"><img src="/web/20230205043120im_/https://www.nist.gov/sites/default/files/styles/thumbnail/public/images/2021/07/26/impact-ionization.PNG?itok=JY1hEfyZ" width="100" height="47" alt="impact ionization illustration" loading="lazy" typeof="foaf:Image"/> </a> </div> </div> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/news-events/news/2021/07/ultracold-transistors-serve-their-own-memory-devices"><span property="schema:name">Ultracold transistors serve as their own memory devices</span> </a></h3> <div class="nist-teaser__date"> <div class="daterange"><time datetime="2021-07-29T12:00:00Z">July 29, 2021</time> </div> </div> </header> <div class="nist-teaser__content"> <div property="schema:text" class="text-with-summary">Digital transistors – assembled by the billions in today’s computer chips – act as near-perfect electronic switches. In the “on” position, achieved when an</div> </div> </div> </article> </div> <div> <article role="article" about="/news-events/news/2021/05/race-logic-novel-circuitry-solves-myriad-computationally-intensive-problems" typeof="schema:Article" class="nist-teaser"> <div class="nist-teaser__image"> <div class="entity-reference"> <a href="/web/20230205043120/https://www.nist.gov/news-events/news/2021/05/race-logic-novel-circuitry-solves-myriad-computationally-intensive-problems" hreflang="en"><img src="/web/20230205043120im_/https://www.nist.gov/sites/default/files/styles/thumbnail/public/images/2021/05/10/Race_Step1_TRUCKS.jpg?itok=d0Ba-2xl" width="100" height="62" alt="race logic illustration step 1" loading="lazy" typeof="foaf:Image"/> </a> </div> </div> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/news-events/news/2021/05/race-logic-novel-circuitry-solves-myriad-computationally-intensive-problems"><span property="schema:name">Race Logic: Novel Circuitry Solves a Myriad of Computationally Intensive Problems With a Minimum of Energy</span> </a></h3> <div class="nist-teaser__date"> <div class="daterange"><time datetime="2021-05-11T12:00:00Z">May 11, 2021</time> </div> </div> </header> <div class="nist-teaser__content"> <div property="schema:text" class="text-with-summary">From the branching pattern of leaf veins to the variety of interconnected pathways that spread the coronavirus, nature thrives on networks — grids that link the</div> </div> </div> </article> </div> <footer> <div class="link-list"><a href="/web/20230205043120/https://www.nist.gov/news-events/news-updates/topic/248716">View All News and Updates</a></div> </footer> </div> </div> </div> </div> </div> </div> <div class="grid-container margin-y-4"> </div> <div class="grid-container margin-y-4"> <div class="paragraph paragraph--type--dynamic-content-list-topic paragraph--view-mode--default"> <div class="nist-region-heading"> <h2> <div class="string">Publications</div> </h2> </div> <div class="nist-block "> <div class="viewsreference"><div class="views-element-container"><div class="js-view-dom-id-ac658b112f9bd8bdf9ff065ac838fa4d7f428260b98f8b92f180db6839e89f47"> <div> <article role="article" about="/publications/encouraging-and-enabling-mutual-ownership-rse-community-practice" class="nist-teaser"> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/publications/encouraging-and-enabling-mutual-ownership-rse-community-practice"><span>Encouraging and Enabling Mutual Ownership in a RSE Community of Practice</span> </a></h3> <div class="nist-teaser__date"> <div class="daterange"><time datetime="2022-11-21T12:00:00Z">November 21, 2022</time> </div> </div> <div class="nist-teaser__type"> <div class="nist-field nist-field--label-inline text-long"> <div class="nist-field__label">Author(s)</div> <div class="nist-field__item">Miranda Mundt, Jonathan Bisila, <span class="nist-author">Jonathan E. Guyer</span>, Daniel Howard, Daniel S. Katz, Reed Milewicz, Henry Schreiner, Joshua Teves, Chris Wiswell</div> </div> </div> </header> <div class="nist-teaser__content"> <div class="text-with-summary">The explosion of Research Software Engineers (RSEs) in the United States created the opportunity to form communities of practice (CoP), groups which share a</div> </div> </div> </article> </div> <div> <article role="article" about="/publications/characterization-ai-model-configurations-model-reuse" class="nist-teaser"> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/publications/characterization-ai-model-configurations-model-reuse"><span>Characterization of AI Model Configurations For Model Reuse</span> </a></h3> <div class="nist-teaser__date"> <div class="daterange"><time datetime="2022-10-24T12:00:00Z">October 24, 2022</time> </div> </div> <div class="nist-teaser__type"> <div class="nist-field nist-field--label-inline text-long"> <div class="nist-field__label">Author(s)</div> <div class="nist-field__item"><span class="nist-author">Peter Bajcsy</span>, Daniel Gao, <span class="nist-author">Michael Paul Majurski</span>, <span class="nist-author">Thomas Cleveland</span>, Manuel Carrasco, Michael Buschmann, <span class="nist-author">Walid Keyrouz</span></div> </div> </div> </header> <div class="nist-teaser__content"> <div class="text-with-summary">With the widespread creation of artificial intelligence (AI) models in biosciences, bio-medical researchers are reusing trained AI models from other</div> </div> </div> </article> </div> <div> <article role="article" about="/publications/glycosylation-and-global-virome" class="nist-teaser"> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/publications/glycosylation-and-global-virome"><span>Glycosylation and the global virome</span> </a></h3> <div class="nist-teaser__date"> <div class="daterange"><time datetime="2022-10-10T12:00:00Z">October 10, 2022</time> </div> </div> <div class="nist-teaser__type"> <div class="nist-field nist-field--label-inline text-long"> <div class="nist-field__label">Author(s)</div> <div class="nist-field__item">Cassandra Pegg, Benjamin Schulz, <span class="nist-author">Ben Neely</span>, Gregory Albery, Colin Carlson</div> </div> </div> </header> <div class="nist-teaser__content"> <div class="text-with-summary">The sugars that coat the outsides of viruses and host cells are key to successful disease transmission, but they remain understudied compared to other molecular</div> </div> </div> </article> </div> <div> <article role="article" about="/publications/why-big-data-and-compute-are-not-necessarily-path-big-materials-science" class="nist-teaser"> <div class="nist-teaser__content-wrapper"> <header> <h3 class="nist-teaser__title"><a href="/web/20230205043120/https://www.nist.gov/publications/why-big-data-and-compute-are-not-necessarily-path-big-materials-science"><span>Why big data and compute are not necessarily the path to big materials science</span> </a></h3> <div class="nist-teaser__date"> <div class="daterange"><time datetime="2022-08-30T12:00:00Z">August 30, 2022</time> </div> </div> <div class="nist-teaser__type"> <div class="nist-field nist-field--label-inline text-long"> <div class="nist-field__label">Author(s)</div> <div class="nist-field__item">Naohiro Fujinuma, <span class="nist-author">Brian DeCost</span>, Jason Hattrick-Simpers, Sam Lofland</div> </div> </div> </header> <div class="nist-teaser__content"> <div class="text-with-summary">Applied machine learning has rapidly spread throughout the physical sciences. 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