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NanoLanguage
NanoLanguage is a scripting interface built on top of the interpreted programming language Python, and is primarily intended for simulation of physical and chemical properties of nanoscale systems. Introduction Over the years, several electronic-structure codes based on density functional theory have been developed by different groups of academic researchers; VASP, Abinit, SIESTA, and Gaussian are just a few examples. The input to these programs is usually a simple text file written in a code-specific format with a set of code-specific keywords. NanoLanguage was introduced by Atomistix A/S as an interface to Atomistix ToolKit (version 2.1) in order to provide a more flexible input format. A NanoLanguage script (or input file) is just a Python program and can be anything from a few lines to a script performing complex numerical simulations, communicating with other scripts and files, and communicating with other software (e.g. plotting programs). NanoLanguage is not a proprietary ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomistix ToolKit
Atomistix ToolKit (ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. QuantumWise was then acquired by Synopsys in 2017. Atomistix ToolKit is a further development of TranSIESTA-C, which in turn in based on the technology, models, and algorithms developed in the academic codes TranSIESTA, and McDCal, employing localized basis sets as developed in SIESTA. Features Atomistix ToolKit combines density functional theory with non-equilibrium Green's functions for first principles electronic structure and transport calculations of *electrode—nanostructure—electrode systems (two-probe systems) *molecules *periodic systems (bulk crystals and nanotubes) The key features are *Calculation of transport properties of two-probe systems under an applied bias voltage *Calculation of energy spectra, wave functions, el ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomistix
Atomistix A/S was a software company developing tools for atomic scale modelling. It was headquartered in Copenhagen, Denmark, with a subsidiary for Asia Pacific in Singapore and for the Americas in California. In September 2008 Atomistix A/S went bankrupt, but in December 2008 the newly founded company QuantumWise announced that they had acquired all assets from the Atomistix estate and would continue the development and marketing of the products Atomistix ToolKit and Atomistix Virtual NanoLab. QuantumWise was then acquired by Synopsys in 2017. History The company was founded in October 2003 by Dr. Kurt Stokbro, Dr. Jeremy Taylor and Dr. Thomas Magnussen. Dr. Stokbro and Dr. Taylor are co-authors on the article introducing the electron transport method and program TranSIESTA (based on the SIESTA program for academic research. This method, and methods used in Dr. Taylor Ph.D. research, was the starting point for Atomistix first product, TranSIESTA-C. The C refers to the pr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Script (computing)
A scripting language or script language is a programming language that is used to manipulate, customize, and automate the facilities of an existing system. Scripting languages are usually interpreted at runtime rather than compiled. A scripting language's primitives are usually elementary tasks or API calls, and the scripting language allows them to be combined into more programs. Environments that can be automated through scripting include application software, text editors, web pages, operating system shells, embedded systems, and computer games. A scripting language can be viewed as a domain-specific language for a particular environment; in the case of scripting an application, it is also known as an extension language. Scripting languages are also sometimes referred to as very high-level programming languages, as they sometimes operate at a high level of abstraction, or as control languages, particularly for job control languages on mainframes. The term ''scripting ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Conditional (programming)
In computer science, conditionals (that is, conditional statements, conditional expressions and conditional constructs,) are programming language commands for handling decisions. Specifically, conditionals perform different computations or actions depending on whether a programmer-defined boolean ''condition'' evaluates to true or false. In terms of control flow, the decision is always achieved by selectively altering the control flow based on some condition (apart from the case of branch predication). Although dynamic dispatch is not usually classified as a conditional construct, it is another way to select between alternatives at runtime. Terminology In imperative programming languages, the term "conditional statement" is usually used, whereas in functional programming, the terms "conditional expression" or "conditional construct" are preferred, because these terms all have distinct meanings. If–then(–else) The if–then construct (sometimes called if–the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Science
Computational science, also known as scientific computing or scientific computation (SC), is a field in mathematics that uses advanced computing capabilities to understand and solve complex problems. It is an area of science that spans many disciplines, but at its core, it involves the development of models and simulations to understand natural systems. * Algorithms ( numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve science (e.g., biological, physical, and social), engineering, and humanities problems * Computer hardware that develops and optimizes the advanced system hardware, firmware, networking, and data management components needed to solve computationally demanding problems * The computing infrastructure that supports both the science and engineering problem solving and the developmental computer and information science In practical use, it is typically the application of computer simulation and other f ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
List Of Software For Nanostructures Modeling
This is a list of computer programs that are used to model nanostructures at the levels of classical mechanics and quantum mechanics. Furiousatoms- a powerful software for molecular modelling and visualization * Aionics.io - a powerful platform for nanoscale modelling * Ascalaph Designer * Atomistix ToolKit and Atomistix Virtual NanoLab, Virtual NanoLab * CoNTub * CP2K * CST Studio Suite * Deneb – graphical user interface (GUI) for SIESTA, VASP, QE, etc., DFT calculation packages * Exabyte.io - a cloud-native integrated platform for nanoscale modeling, supporting simulations at multiple scales, including Density functional theory, Density Functional Theory and Molecular dynamics, Molecular Dynamics *JCMsuite – a finite element analysis software for simulating optical properties of nanostructures *LAMMPS – Open source molecular dynamics codeMAPS- Graphical user interface to build complex systems (nanostructures, polymers, surfaces...), set up and analyze ab-initio (Quantum Es ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Constructor (computer Science)
In class-based, object-oriented programming, a constructor (abbreviation: ctor) is a special type of subroutine called to create an object. It prepares the new object for use, often accepting arguments that the constructor uses to set required member variables. A constructor resembles an instance method, but it differs from a method in that it has no explicit return type, it is not implicitly inherited and it usually has different rules for scope modifiers. Constructors often have the same name as the declaring class. They have the task of initializing the object's data members and of establishing the invariant of the class, failing if the invariant is invalid. A properly written constructor leaves the resulting object in a ''valid'' state. Immutable objects must be initialized in a constructor. Most languages allow overloading the constructor in that there can be more than one constructor for a class, with differing parameters. Some languages take consideration of som ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ångström
The angstromEntry "angstrom" in the Oxford online dictionary. Retrieved on 2019-03-02 from https://en.oxforddictionaries.com/definition/angstrom.Entry "angstrom" in the Merriam-Webster online dictionary. Retrieved on 2019-03-02 from https://www.merriam-webster.com/dictionary/angstrom. (, ; , ) or ångström is a metric unit of length equal to m; that is, one ten-billionth ( US) of a metre, a hundred-millionth of a centimetre,Entry "angstrom" in the Oxford English Dictionary, 2nd edition (1986). Retrieved on 2021-11-22 from https://www.oed.com/oed2/00008552. 0.1 nanometre, or 100 picometres. Its symbol is Å, a letter of the Swedish alphabet. The unit is named after the Swedish physicist Anders Jonas Ångström (1814–1874). The angstrom is often used in the natural sciences and technology to express sizes of atoms, molecules, microscopic biological structures, and lengths of chemical bonds, arrangement of atoms in crystals,Arturas Vailionis (2015):Geometry of Crystal ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
SI Units
The International System of Units, known by the international abbreviation SI in all languages and sometimes pleonastically as the SI system, is the modern form of the metric system and the world's most widely used system of measurement. Established and maintained by the General Conference on Weights and Measures (CGPM), it is the only system of measurement with an official status in nearly every country in the world, employed in science, technology, industry, and everyday commerce. The SI comprises a coherent system of units of measurement starting with seven base units, which are the second (symbol s, the unit of time), metre (m, length), kilogram (kg, mass), ampere (A, electric current), kelvin (K, thermodynamic temperature), mole (mol, amount of substance), and candela (cd, luminous intensity). The system can accommodate coherent units for an unlimited number of additional quantities. These are called coherent derived units, which can always be represented as pr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Periodic Table
The periodic table, also known as the periodic table of the (chemical) elements, is a rows and columns arrangement of the chemical elements. It is widely used in chemistry, physics, and other sciences, and is generally seen as an icon of chemistry. It is a graphic formulation of the periodic law, which states that the properties of the chemical elements exhibit an approximate periodic dependence on their atomic numbers. The table is divided into four roughly rectangular areas called blocks. The rows of the table are called periods, and the columns are called groups. Elements from the same group of the periodic table show similar chemical characteristics. Trends run through the periodic table, with nonmetallic character (keeping their own electrons) increasing from left to right across a period, and from down to up across a group, and metallic character (surrendering electrons to other atoms) increasing in the opposite direction. The underlying reason for these trend ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Object (computer Science)
In computer science, an object can be a variable, a data structure, a function, or a method. As regions of memory, they contain value and are referenced by identifiers. In the object-oriented programming paradigm, ''object'' can be a combination of variables, functions, and data structures; in particular in class-based variations of the paradigm it refers to a particular instance of a class. In the relational model of database management, an object can be a table or column, or an association between data and a database entity (such as relating a person's age to a specific person). Object-based languages An important distinction in programming languages is the difference between an object-oriented language and an object-based language. A language is usually considered object-based if it includes the basic capabilities for an object: identity, properties, and attributes. A language is considered object-oriented if it is object-based and also has the capability of polymor ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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