New release: Atomistix ToolKit 2009.12
The release introduces the long awaited Windows version of ATK-SemiEmpirical, plus some exciting updates of the electrostatic model which allow for modeling of charged systems and solvent effects. As in 2009.11, a preview of the next DFT version is included, although ATK-DFT 2009.12 is not a complete replacement of ATK 2008.10, since a few key features are still missing. Therefore it is considered an alpha-version for the DFT, while VNL hereby is released in another beta-version.
To download the new release, please go to the Download page.
See below for detailed information on
Also see earlier release letters for ATK 2009.11 and 2009.06 to learn more about the new features compared to ATK 2008.10!
Windows version and new installer
With this release there is now also a Windows version of ATK-SemiEmpirical.
Moreover, the simplify the installation process, ATK 2009.12 is distributed as a binary installer package, both on Linux on Windows.
Installation now is basically as simple as "run the installer and follow the instructions"; the installer will also take care of configuring the license system (not floating license servers, however). For more information see the Installation Guide, which now also contains an installation and license troubleshooting section.
New electrostatic features
This version of Atomistix ToolKit contains two major upgrades to the electrostatics.
Multipole boundary condition
By introducing a multipole boundary condition, in addition to the previous periodic, Dirichlet, and Neumann boundary conditions, ATK can now model charged systems.
When coupled to capability of ATK to include electrostatic gates, this can for instance be used to simulate how the energy levels of a molecule placed in the middle of a single electron transistor structure are influenced by the applied gate potential (cf. for example K. Kaasbjerg and K. Flensberg, Nano Letters 8, 3809 (2008); picture right).
A new tutorial demonstrating this capability in detail will be published soon. For now, please consult the manual regarding how to invoke this boundary condition.
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Solvent effects
Another new capability is the possibility to specify an ambient dielectric constant to simulate a system immersed in a solvent.
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ATK-DFT 2009.12
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This release contains a preview, or alpha version, of the new ATK-DFT code that eventually will replace ATK 2008.10 (final release scheduled for Q1 2010). Compared to 2008.10, the new DFT model introduces
- the same gate electrode functionality as in ATK-SE,
- double contour, allowing for higher bias (also available in ATK-SE),
- use of the Krylov method for the transmission calculation, giving a significant performance boost (see Sørensen et al., PRB 77, 155301 (2008)),
- caching of self energies, again for improved performance,
- integration into the new NanoLanguage framework and the new GUI
- access to the same analysis framework as in ATK-SE
It must however be noted that this version is not complete. Most notably, it is not parallelized, cannot model spin polarized systems, has no forces, and uses more memory than ATK 2008.10.
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Comparing ATK-SE and ATK-DFT
We wish to stress that ATK-SE should be seen as a complement to ATK-DFT, and not a replacement of it as discussed already for the 2009.06 release. With the latest releases, where both DFT and semi-empirical calculations are available from the same platform, it has become very easy to compare calculations with the two methods.
Licensing and platform support
A license is required to run the software; please fill out the trial request form for details, or contact your sales representative. This release runs on the same license system as ATK-SE 2009.06, i.e. RMS Sentinel. Users holding a license to ATK 2009.06 do not need to upgrade their license to run this version (unless it has expired, of course).
This version is known not to function on Redhat-compatible Linux distributions (CentOS, Scientific Linux, etc), due to an older version of GLIBC. Specific builds for these distributions are expected to be released in 2010. We have however confirmed that this version (and earlier ones) of ATK runs on Fedora 12, thanks to recent updates in their distribution.
Feedback, comments, etc
QuantumWise highly values feedback from users. It's the only way we can continue to evolve the products in a direction that provides increased value to our customers. If you have any comments, questions, suggestions, or any other kind of feedback about our products, please contact us.
We hope you will all enjoy working with ATK as much as we do!
Finally, we wish all customers, partners and friends devoted to atomic-scale modeling out there in the world a very Happy New Year! A lot of new exciting features are planned for 2010, so stay tuned for further updates as we continue to improve and expand the capabilities of Atomistix ToolKit to become the world's premier software tool for atomic-scale modeling!
The QuantumWise Team
Copenhagen 2010-01-11
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