Referencing

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.

Open the publication list - over 1000 publications (2015).

If you know of an ATK-related publication that is not included, please send us an email with the full reference and we'll be glad to add it to the the list!

How to cite ATK-DFT and ATK-SE

All 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:

  • Atomistix ToolKit version XXXX.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). Abstract
  • 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). Abstract

If you are using the semi-empirical extended Hückel model in ATK, you should also refer to:

  • K. Stokbro, D. E. Petersen, S. Smidstrup, A. Blom, M. Ipsen and K. Kaasbjerg, Phys. Rev. B 82, 075420 (2010). Abstract

If you are use the Slater-Koster model or DFTB, you should also cite the source of the parameters. For further info, see the ATK reference manual.

How to cite ATK-ForceField

If you are using the ATKForceField package in ATK, you should include a reference to the version of the software used and to the relevant papers:

  • Atomistix ToolKit version XXXX.X, QuantumWise A/S (www.quantumwise.com)
  • M. Griebel, S. Knapek and G. Zumbusch, Numerical Simulation in Molecular Dynamics, Springer (2007)
  • M. Griebel and J. Hamaekers, Computer Methods in Applied Mechanics and Engineering, 193, 1773-1788 (2004) Abstract

If you are use an ATKClassical potential model, you should always cite the source of the parameters. For further info, see the ATK reference manual.

How to cite VNL

All publications where Virtual NanoLab has been used should include a reference to the version of the software used:

More reading, background material, etc.

Before 2005, Atomistix ToolKit (ATK) used to be TranSIESTA-C, which was a commerical extension of the technology, models and algorithms developed in the academic code TranSIESTA (and, in part, McDCal), employing the numerical orbital basis sets as developed in SIESTA. The fundamental concepts of the methods employed in these various codes are described in the papers below.

You can also find below a non-exhaustive list of useful review articles and book references that can help get a better picture of the NEGF transport models in ATK, simulations with DFT in general, and other useful background information.

TranSIESTA/McDCal/SIESTA

  • Mads Brandbyge, José-Luis Mozos, Pablo Ordejón, Jeremy Taylor, and Kurt Stokbro, Density-functional method for nonequilibrium electron transport, Phys. Rev. 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
  • 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, J. Phys. Condens. Matter 14, 2745-2779 (2002). Abstract
  • Jeremy Taylor, Hong Guo, and Jian Wang, Ab initio modeling of quantum transport properties of molecular electronic devices, Phys. Rev. B 63, 245407 (2001). Abstract

Reviews

  • Ann E Mattsson, Peter A Schultz, Michael P Desjarlais, Thomas R Mattsson, and Kevin Leung, Designing meaningful density functional theory calculations, Modelling Simul. Mater. Sci. Eng. 13, R1 (2005). Abstract
  • K. Stokbro, J. Taylor, M. Brandbyge, and H. Guo, Ab-initio Non-Equilibrium Green's Function Formalism for Calculating Electron Transport in Molecular Devices, Lecture Notes in Physics 680, 117-151 (2005). Abstract
  • Max Koentopp, Connie Chang, Kieron Burke, and Roberto Car, Density functional calculations of nanoscale conductance, Journal of Physics: Condensed Matter 20, 083203 (2008). Abstract

Books

  • D. Sholl and J. A. Steckel, Density Functional Theory. A Practical Introduction, Wiley (2011). Amazon link
  • S. Datta, Electronic Transport in Mesoscopic Systems, Cambride (1997). Amazon link
  • S. Datta, Quantum Transport: Atom to Transistor, Cambride (2005). Amazon link