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Open Knowledgebase Of Interatomic Models
The Open Knowledgebase of Interatomic Models (OpenKIM). is a cyberinfrastructure funded by the United States National Science Foundation (NSF) focused on improving the reliability and reproducibility of molecular and multi-scale simulations in computational materials science. It includes a repository of interatomic potentials that are exhaustively tested with user-developed integrity tests, tools to help select among existing potentials and develop new ones, extensive metadata on potentials and their developers, and standard integration methods for using interatomic potentials in major simulation codes. OpenKIM is a member of DataCite and provides unique DOIs (Digital object identifier) for all archived content on the site (fitted models, validation tests, etc.) in order to properly document and provide recognition to content contributors. OpenKIM is also an eXtreme Science and Engineering Discovery Environment (XSEDE) Science Gateway, and all content oopenkim.orgis available und ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cyberinfrastructure
United States federal research funders use the term cyberinfrastructure to describe research environments that support advanced data acquisition, data storage, data management, data integration, data mining, data visualization and other computing and information processing services distributed over the Internet beyond the scope of a single institution. In scientific usage, cyberinfrastructure is a technological and sociological solution to the problem of efficiently connecting laboratories, data, computers, and people with the goal of enabling derivation of novel scientific theories and knowledge. Origin The term National Information Infrastructure had been popularized by Al Gore in the 1990s. This use of the term "cyberinfrastructure" evolved from the same thinking that produced Presidential Decision Directive NSC-63 on Protecting America's Critical Infrastructures (PDD-63). PDD-63 focuses on the security and vulnerability of the nation's "cyber-based information systems" as ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
National Science Foundation
The National Science Foundation (NSF) is an independent agency of the United States government that supports fundamental research and education in all the non-medical fields of science and engineering. Its medical counterpart is the National Institutes of Health. With an annual budget of about $8.3 billion (fiscal year 2020), the NSF funds approximately 25% of all federally supported basic research conducted by the United States' colleges and universities. In some fields, such as mathematics, computer science, economics, and the social sciences, the NSF is the major source of federal backing. The NSF's director and deputy director are appointed by the President of the United States and confirmed by the United States Senate, whereas the 24 president-appointed members of the National Science Board (NSB) do not require Senate confirmation. The director and deputy director are responsible for administration, planning, budgeting and day-to-day operations of the foundation, whi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reproducibility
Reproducibility, also known as replicability and repeatability, is a major principle underpinning the scientific method. For the findings of a study to be reproducible means that results obtained by an experiment or an observational study or in a statistical analysis of a data set should be achieved again with a high degree of reliability when the study is replicated. There are different kinds of replication but typically replication studies involve different researchers using the same methodology. Only after one or several such successful replications should a result be recognized as scientific knowledge. With a narrower scope, ''reproducibility'' has been introduced in computational sciences: Any results should be documented by making all data and code available in such a way that the computations can be executed again with identical results. In recent decades, there has been a rising concern that many published scientific results fail the test of reproducibility, evoking a re ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Materials Science
''Computational Materials Science'' is a monthly peer-reviewed scientific journal published by Elsevier. It was established in October 1992. The editor-in-chief is Susan Sinnott. The journal covers computational modeling and practical research for advanced materials and their applications. Abstracting and indexing The journal is abstracted and indexed by: According to the ''Journal Citation Reports'', the journal has a 2020 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a scientometric index calculated by Clarivate that reflects the yearly mean number of citations of articles published in the last two years in a given journal, as ... of 3.3. References External links *{{Official, http://www.journals.elsevier.com/computational-materials-science/ Materials science journals Publications established in 1994 Monthly journals English-language journals Elsevier academic journals * ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Interatomic Potentials
Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space.M. P. Allen and D. J. Tildesley. Computer Simulation of Liquids. Oxford University Press, Oxford, England, 1989.R. Lesar. Introduction to Computational Materials Science. Cambridge University Press, 2013. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.N. W. Ashcroft and N. D. Mermin. Solid State Physics.Saunders College, Philadelphia, 1976.Charles Kittel. Intr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
DataCite
DataCite is an international not-for-profit organization which aims to improve '' data citation'' in order to: *establish easier access to research data on the Internet *increase acceptance of research data as legitimate, citable contributions to the scholarly record *support data archiving that will permit results to be verified and re-purposed for future study. Background In August 2009 a paper was published laying out an approach for a global registration agency for research data. DataCite was subsequently founded in London on 1 December 2009 by organisations from 6 countries: the British Library; the Technical Information Center of Denmark (DTIC); the TU Delft Library from the Netherlands; the National Research Council’s Canada Institute for Scientific and Technical Information (NRC-CISTI); the California Digital Library (University of California Curation Center - UC3); Purdue University (USA); and the German National Library of Science and Technology (TIB). After the fou ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Digital Object Identifier
A digital object identifier (DOI) is a persistent identifier or handle used to uniquely identify various objects, standardized by the International Organization for Standardization (ISO). DOIs are an implementation of the Handle System; they also fit within the URI system (Uniform Resource Identifier). They are widely used to identify academic, professional, and government information, such as journal articles, research reports, data sets, and official publications. DOIs have also been used to identify other types of information resources, such as commercial videos. A DOI aims to resolve to its target, the information object to which the DOI refers. This is achieved by binding the DOI to metadata about the object, such as a URL where the object is located. Thus, by being actionable and interoperable, a DOI differs from ISBNs or ISRCs which are identifiers only. The DOI system uses the indecs Content Model for representing metadata. The DOI for a document remains fixed ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
TeraGrid
TeraGrid was an e-Science grid computing infrastructure combining resources at eleven partner sites. The project started in 2001 and operated from 2004 through 2011. The TeraGrid integrated high-performance computers, data resources and tools, and experimental facilities. Resources included more than a petaflops of computing capability and more than 30 petabytes of online and archival data storage, with rapid access and retrieval over high-performance computer network connections. Researchers could also access more than 100 discipline-specific databases. TeraGrid was coordinated through the Grid Infrastructure Group (GIG) at the University of Chicago, working in partnership with the resource provider sites in the United States. History The US National Science Foundation (NSF) issued a solicitation asking for a "distributed terascale facility" from program director Richard L. Hilderbrandt. The TeraGrid project was launched in August 2001 with $53 million in funding to four sites: ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Materials Genome
Materials genome is an analogy to genomes in biology, but in a conceptual sense: the many important phases, defects, and processes that make up engineered materials are the "genome" of materials science. The Materials Genome Initiative (MGI) is an effort to design, manufacture, and deploy materials and materials-based technologies significantly faster and cheaper than ever before. The MGI partially references the Human Genome Project, but only conceptually, and is a broader and less targeted effort. History The name Materials Genome was coined in December 2002 by Dr. Zi-Kui Liu who incorporated the company "MaterialsGenome, Inc." in Pennsylvania, USA, and filed the trademark protection on March 5, 2004 (78512752). The Certificate of Registration (Reg. No. 4,224,035) was issued by the Patent and Trademark office on October 16, 2012. In 2005, Dr. Zi-Kui Liu and Dr. Pierre Villars jointly crafted a proposal on "Materials Genome Foundation" when they met in Switzerland. In January 200 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Modelling
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system. The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include treating atoms as the smallest individual unit (a molecular mechanics approach), or explicitly modelling protons and neutrons with its quarks, anti-quarks and gluons and electrons with its photons (a quantum chemistry approach). Molecular mechanics Molecular mechanics is one aspect of molecular modelling, as it involves the use of classical me ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Interatomic Potential
Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space.M. P. Allen and D. J. Tildesley. Computer Simulation of Liquids. Oxford University Press, Oxford, England, 1989.R. Lesar. Introduction to Computational Materials Science. Cambridge University Press, 2013. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.N. W. Ashcroft and N. D. Mermin. Solid State Physics.Saunders College, Philadelphia, 1976.Charles Kittel. Intr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
