The Association for Computing Machinery (ACM) is a US-based international learned society for computing. It was founded in 1947 and is the world's largest scientific and educational computing society. The ACM is a non-profit professional membership group, reporting nearly 110,000 student and professional members as of 2022. Its headquarters are in New York City.
Computing is any goal-oriented activity requiring, benefiting from, or creating computing machinery. It includes the study and experimentation of algorithmic processes, and the development of both hardware and software. Computing has scientific, engineering, mathematical, technological, and social aspects. Major computing disciplines include computer engineering, computer science, cybersecurity, data science, information systems, information technology, and software engineering.
Computer science is the study of computation, information, and automation. Computer science spans theoretical disciplines to applied disciplines.
Wolfram Mathematica is a software system with built-in libraries for several areas of technical computing that allow machine learning, statistics, symbolic computation, data manipulation, network analysis, time series analysis, NLP, optimization, plotting functions and various types of data, implementation of algorithms, creation of user interfaces, and interfacing with programs written in other programming languages. It was conceived by Stephen Wolfram, and is developed by Wolfram Research of Champaign, Illinois. The Wolfram Language is the programming language used in Mathematica. Mathematica 1.0 was released on June 23, 1988 in Champaign, Illinois and Santa Clara, California.
Grid computing is the use of widely distributed computer resources to reach a common goal. A computing grid can be thought of as a distributed system with non-interactive workloads that involve many files. Grid computing is distinguished from conventional high-performance computing systems such as cluster computing in that grid computers have each node set to perform a different task/application. Grid computers also tend to be more heterogeneous and geographically dispersed than cluster computers. Although a single grid can be dedicated to a particular application, commonly a grid is used for a variety of purposes. Grids are often constructed with general-purpose grid middleware software libraries. Grid sizes can be quite large.
Wolfram Research, Inc. is an American multinational company that creates computational technology. Wolfram's flagship product is the technical computing program Wolfram Mathematica, first released on June 23, 1988. Other products include WolframAlpha, Wolfram SystemModeler, Wolfram Workbench, gridMathematica, Wolfram Finance Platform, webMathematica, the Wolfram Cloud, and the Wolfram Programming Lab. Wolfram Research founder Stephen Wolfram is the CEO. The company is headquartered in Champaign, Illinois, United States.
Computational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science, and more specifically the Computer Sciences, which uses advanced computing capabilities to understand and solve complex physical problems. While this discussion typically extenuates into Visual Computation, this research field of study will typically include the following research categorizations.
NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The early implementation was funded by the EMSL Construction Project.
The actor model in computer science is a mathematical model of concurrent computation that treats an actor as the basic building block of concurrent computation. In response to a message it receives, an actor can: make local decisions, create more actors, send more messages, and determine how to respond to the next message received. Actors may modify their own private state, but can only affect each other indirectly through messaging.
ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License. ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids. It is developed collaboratively by researchers throughout the world. A web-based easy-to-use graphical version, which includes access to a limited set of ABINIT's full functionality, is available for free use through the nanohub.
EndNote is a commercial reference management software package, used to manage bibliographies and references when writing essays, reports and articles. EndNote was written by Richard Niles, and ownership changed hands several times since it was launched in 1989 by Niles & Associates: in 2000 it was acquired by Institute for Scientific Information’s ResearchSoft Division, part of Thomson Corporation, and in 2016 by Clarivate. EndNote's main competitors are Mendeley and Zotero. Unlike Mendeley and Zotero, EndNote is neither free-to-use nor offers a freemium model.
David J. Lary is a British-American atmospheric scientist interested in applying computational and information systems to facilitate discovery and decision support in Earth system science. His main contributions have been to highlight the role of carbonaceous aerosols in atmospheric chemistry, heterogeneous bromine reactions, and to employ chemical data assimilation for satellite validation, and the use of machine learning for remote sensing applications. He is author of AutoChem, NASA release software that constitutes an automatic computer code generator and documentor for chemically reactive systems. It was designed primarily for modeling atmospheric chemistry, and in particular, for chemical data assimilation. He is author of more than 200 publications receiving more than 6,000 citations.
The following tables compare notable reference management software. The comparison includes older applications that may no longer be supported, as well as actively-maintained software.
The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential (linearized) augmented plane-wave and local-orbitals [FP-(L)APW+lo] basis set to solve the Kohn–Sham equations of density functional theory.
Mendeley is a reference manager software founded in 2007 by PhD students Paul Foeckler, Victor Henning, Jan Reichelt and acquired by the Dutch academic publishing company Elsevier in 2013. It is used to manage and share research papers and to generate bibliographies for scholarly articles.
Informatics is the study of computational systems. According to the ACM Europe Council and Informatics Europe, informatics is synonymous with computer science and computing as a profession, in which the central notion is transformation of information. In some cases, the term "informatics" may also be used with different meanings, e.g. in the context of social computing, or in context of library science.
The following tables provide a comparison of linear algebra software libraries, either specialized or general purpose libraries with significant linear algebra coverage.
A notebook interface or computational notebook is a virtual notebook environment used for literate programming, a method of writing computer programs. Some notebooks are WYSIWYG environments including executable calculations embedded in formatted documents; others separate calculations and text into separate sections. Notebooks share some goals and features with spreadsheets and word processors but go beyond their limited data models.
The Carpentries is a nonprofit organization that teaches software engineering and data science skills to researchers through instructional workshops. The Carpentries is made up of three programs areas: Software Carpentry, Data Carpentry and Library Carpentry.
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 on openkim.org is available under open source licenses in support of the open science initiative.
