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[交流] Some information about ATK and VNL

Atomistix ToolKit (ATK), the engine behind Virtual NanoLab (VNL), is a further development of TranSIESTA-C. TranSIESTA-C, in turn, is based on the technology, models and algorithms developed in the academic codes TranSIESTA (and, in part, McDCal), employing localized basis sets as developed in SIESTA.

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

Methodology papers
Applications of ATK/TranSIESTA-C
Applications of TranSIESTA

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

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 papersTranSIESTAMads 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

SIESTAJosé 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

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

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