|
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 A/S following the Atomistix bankruptcy.〔http://quantumwise.com/component/content/article/6-announcement-from-the-ceo〕 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〔Brandbyge, Mozos, Ordejón, Taylor, and Stokbro, ("Density-functional method for non-equilibrium electron transport" ), Physical Review B 65, 165401 (2002).〕 and McDCal,〔Taylor, Guo, and Wang, ("Ab initio modeling of quantum transport properties of molecular electronic devices" ), Physical Review B 63, 245407 (2001).〕 employing localized basis sets as developed in SIESTA.〔Soler, Artacho, Gale, García, Junquera, Ordejón, and Porta, ("The SIESTA method for ab initio order-N materials simulation" ), J. Phys.:Condensed Matter 14, 2745-2778 (2002).〕 == 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, electron densities, atomic forces, effective potentials etc. *Calculation of spin-polarized physical properties *Geometry optimization *A Python-based NanoLanguage scripting environment 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Atomistix ToolKit」の詳細全文を読む スポンサード リンク
|