ATK is being actively used in a wide variety of research fields, and one of the best ways to assess its capabilities is to study what problems other users have are applying the software to.

On this page you find references both to the background material describing the physics and algorithms behind Atomistix software, and a non-comprehensive list of scientific papers where ATK has been used by QuantumWise customers or partners. We have also included a few references to applications with TranSIESTA, the predecessor of ATK, as these demonstrate applications where ATK has similar capabilities.

Open the publication list!

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How to cite ATK

A proper citation to studies or publications where QuantumWise software has been used should include a reference to the version of the software used as well as to the most important methodology papers

We recommend users to cite (full article references and links to abstracts are provided below):

• Atomistix ToolKit version x.x, QuantumWise A/S (www.quantumwise.com).

• M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002)

• J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter 14, 2745 (2002).

• J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001).

Methodology papers

Atomistix ToolKit (ATK) is a further development of TranSIESTA-C which, in turn, is based on the technology, models and algorithms developed in the academic code TranSIESTA (and, in part, McDCal), employing localized basis sets as developed in SIESTA. The fundamental concepts of the methods employed in these various codes are described in the papers below.

TranSIESTA

• Mads Brandbyge, José-Luis Mozos, Pablo Ordejón, Jeremy Taylor, and Kurt Stokbro, Density-functional method for nonequilibrium electron transport, Physical Review B 65, 165401 (2002). Abstract

• Kurt Stokbro, Jeremy Taylor, Mads Brandbyge, and Pablo Ordejón, TranSIESTA: A Spice for Molecular Electronics, Ann NY Acad Sci 1006, 212-226 (2003). Abstract

SIESTA

• José M Soler, Emilio Artacho, Julian D Gale, Alberto García, Javier Junquera, Pablo Ordejón, and Daniel Sánchez-Portal, The SIESTA method for ab initio order-N materials simulation, Journal of Physics: Condensed Matter 14, 2745-2779 (2002). Abstract

McDCal

• Jeremy Taylor, Hong Guo, and Jian Wang, Ab initio modeling of quantum transport properties of molecular electronic devices, Physical Review B 63, 245407 (2001). Abstract