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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 proprieta ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
Atomistix ToolKit
QuantumATK (formerly Atomistix ToolKit or 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 sp ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |