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LATEST ATK VERSION: 2014.3 released 21 July 2015

Simulation software for nanoscience

Download Atomistix ToolKit and Virtual NanoLab as one complete package and get started today.

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ATK is a great package. VNL is awesome and the Python input scripting is a big advantage.

Dr. John T. Russell
Argonne National Laboratories

ATK seems to be very much optimized numerically and also the ability to get desired data by post-processing scripts rather than by having to change the code is an advantage.

Prof. Su Ying Quek
National University of Singapore

More than five years of experience with ATK give us possibility to explore many exciting features of this toolbox. Broad material database, year to year expanded portfolio of models including molecular dynamics and spin dependent behavior. ATK is a very convenient and useful tool for theoretical analysis at the nanoscale!

Dr. Jan Voves
Czech Technical University

I believe that this era belongs to fast computation techniques and hardware based on the new developed technology. Atomistix ToolKit is a powerful software for DFT-based calculation for a large number of atoms. I found the results very promising for quantum devices such as molecular diodes as well as for potential maps of photo-switchable materials. The software should be utilized in all serious experimental and theoretical labs as well as industrial levels.

Dr. Amir Vahid
Northwestern University

ATK together with VNL is an outstanding package opening the possibility to gain insights in the design and understanding of spintronic devices by including non-collinear spin options and spin-orbit interactions in the transport calculations.

Dr. Eliseo Ruiz
University of Barcelona

I am not a young computer nerd. And also, I am very busy with various scientific tasks to write my own code. However, this is one of the most user-friendly software I ever worked with! Plus, the QuantumWise customer service is excellent. Thanks to VNL and ATK, our research flourished in many different ways: from search of novel superconductors to designing gravitational wave detectors.

Dr. Armen M. Gulian
Institute for Quantum Studies, Chapman University

ATK is a very useful support tool for teaching at the graduate level. It allows direct application of the theory and provides an environment that enhances creativity.

Prof. Ioannis Karafyllidis
Democritus University of Thrace

I recently purchased the ATK/VNL package. Due to the expertise and helpfulness of the vendor the transfer of the program to my local machines was smooth and efficient. From my experience, the constant availability of QuantumWise staff for questions and concerns during the installation phase is exemplary. I enjoy using the convenient VNL interface as I continue exploring the unique spin transport features of the ATK program.

Dr. Frank Hagelberg
East Tennessee State University

VNL is a wonderful daily helper in setting up atomic structures. Especially surfaces and interfaces are generated in minutes where else one can spent hours for designing the correct structure. I especially like the provided information (strain, rotation, number of atoms) for interfaces, which allows to choose a good compromise between a physical model and a computable model. The mighty supplied database of crystals has become my first choice for a new structure model.

Dr. Björn Lange
Duke University

QuantumWise has managed the tour-de-force of blending high performance material modeling techniques (combining solid state physics, chemistry and molecular dynamics) with user-friendliness. This opens the way to users, interested in but not comfortable with material modeling techniques to gain quite easily insights into the properties of matters.

The benefit of this package does not stop there, since the flexibility of both their graphical interface (VNL) and of their NanoLanguage are also very much suited for advanced users, where automation of tasks is often very much needed. For instance, once properly interfaced with the NanoLanguage, repetitive actions (convergence tests, geometry relaxation, ...) can be fully automated, freeing time to focus on the analysis of results instead of on task.

Further, the combination of the non-equilibrium Green's function formalism with density functional theory has proved to be useful to understand the relation between material interfacial properties and the performances of nanoscaled electronic devices by quantifying, for example, their electron tunneling process, contact resistance, ...

So, to the QuantumWise team: please, continue, you are on the right track.

Dr. Geoffrey Pourtois

VNL and ATK are really great tools that I enjoy using on daily base.

For my concern, with industry-oriented modeling activities, QuantumWise products prove a great degree of understanding by their authors of the challenges for computational chemistry tools in industry: providing reliable tools, fast and efficient, but with enough flexibility to adapt as well to beginner than to expert-level users and able to go out of common tracks.

VNL and ATK is far from a black box and still stays user-friendly. In particular, the very accessible scripting capacities becomes quickly a breakthrough in the management of your work-flow with ATK.

I wish more software developers would have a look at how QW adapts its products to its customer's needs, listens to them, and provides tailor-made solutions that fit the current needs.

Dr. Maxime Guillaume
Solvay

ATK is a very useful tool for the research in nanomaterials and devices. We have used it to explore the unique structures and properties of new materials. We are able to study new nanoscale device concepts. ATK is also useful in the teaching of the advanced courses in nanoelectronics and solid-state physics.

Prof. Qiliang Li
George Mason University

I have been using ATK software for about a year now and the overall experience is excellent. The decision to go with ATK was made after thorough and exhausting evaluation of several commercial and open-source products that support DFT, MD and transport calculations. ATK is a versatile and powerful tool well suited to solve a wide range of quantum chemistry problems.

I study surface reaction and catalytic behavior of transition metals and my research relies heavily on experimental data.
ATK is reliably confirms and predicts the experimental results both qualitatively and quantitatively.

The work-flow within ATK is very intuitive: you build your structure using visualization GUI, choose calculation parameters from a drop box menu and send your script for execution.
Automating your calculations and running multiple jobs is easy since ATK is using Python as a default scripting language.

My special thanks go to QuantumWise research and development team for providing insightful support whenever I need one. Once again thank you for the great product!

Dr. Olga Dmitriyeva
Coolescence LLC

ATK and VNL are two very strong softwares that help elevate density functional theory and computational condensed matter physics to a new level by making it easily accessible to undergraduate students.

The easy-to-use Builder and Scripter subroutines allows for undergraduate students to get involved with computational research, where they can get direct experience on calculating electronic, optical, and transport properties for various types of materials and devices.

Furthermore, this software is versatile and can be used for education (in a computational physics class) and for top-tier research endeavors aimed at generating high-quality, publishable results. Students can learn the software quickly and then take in the physics as you move through the process.

I highly recommend ATK to researcher and educators at all levels.

Dr. Jason T. Haraldsen
James Madison University

I have used many crystal and nonostructure builders in the past, but I found the current version of VNL the most user-friendly. Python scripting is also an advantage of the package.

ATK is improving constantly with new features (such as spin-orbit calculations), which make the software very attractive. Most importantly, the team gives a support 24/7 (!!!) which makes the life of any researcher much easier.

Dr. Golibjon Berdiyorov
Qatar Foundation

The Electronics Theory Group at the Tyndall National Institute in Ireland works directly with worlds largest semiconductor manufacturers to explore design issues for transistors and metal interconnects, the switches and wiring in modern electronic circuits.

Commercial electronic products are being manufactured at 14 nm length scales, and technologies in R&D are being scaled to below 10 nm. At these dimensions, transistor channels and nanowire interconnects are only a few hundred atoms wide. The Atomistix ToolKit by QuantumWise has proven to be an integral part of our studies, allowing us to explore from the atomistic level nanostructures that are directly relevant to nano-electronic technology design.

With ATK, we are able to explore electronic structure and current flows in devices enabling us to understand the impact of increased surface-to-volume ratio and the effects of quantum confinement on band structures. Our team finds the Atomistix ToolKit both easy to use and flexible and importantly, the QuantumWise team is extremely responsive and committed to providing the tools we need to solve our technology problems.

Prof. Jim Greer
Tyndall

QuantumWise is a great software. Setting up calculations is intuitive and online tutorials are helpful. One can control the software using a GUI or a Python script, which adds more functionality. The computations are efficient and accurate while visualizing capabilities are great. We would like to express our special gratitude to the QuantunWise team, which went an extra mile to accommodate our special needs. They have been always willing to help. We are using the software for more than 7 years and with its help obtained a number of exciting results in collaboration with researchers from Naval Research Laboratory. QuantumWise has our highest endorsement.

Prof. Igor Griva
George Mason University

ATK has been the most useful computational package for my students and me because of its user-friendly input/output and more importantly the efficient support from QuantumWise. Besides, VNL has also been one of the most helpful tools for me in teaching solid state physics.

Prof. Jun-Qiang Lu
University of Puerto Rico at Mayagüez

Since we started using ATK in 2010 it became an essential tool for our research. It did a great job for my PhD work about electronic transport in carbon nanotubes with metal contacts [1] and we continue to use ATK in various projects about different aspects of electronic structure and quantum transport in carbon nanotubes [2-5].
During the years QuantumWise has put great efforts into extending the feature set and usability of ATK and VNL.
Based on our experience, there are several reasons why ATK can be considered the best tools for electron transport simulations at the atomistic scale:
It is comparably easy to learn (due to the graphical user interface VNL).
It is quite easy to use (again due to VNL).
It has a powerful scripting interface.
The customer support is really great.

Especially the scripting interface is something I personally enjoy very much. It is based on Python, a powerful yet easy to learn scripting language, which provides a large set for tools for pre- and post-processing of your data. It provides absolute control over your simulation tasks and makes it relatively easy to set up complex simulation work flows.
[1] Zienert et al., Nanotechnology 25, 425203 (2014)
[2] Fuchs et al., Microelectron. Eng. 137, 124 (2015)
[3] Zienert et al., Microelectron. Eng. 106, 100 (2013)
[4] Zienert et al., J. Phys. Chem. A 117, 3650 (2013)
[5] Zienert et al., Phys. Stat. Sol. B 247, 3002 (2010)

Dr. Andreas Zienert
Fraunhofer ENAS and Technische Universität Chemnitz

I have never seen such knowledgeable and speedy response to user questions from any company ever ... i just want you guys to now we all appreciate it ... someday you will be a huge conglomerate, and may not have time to do this, but i hope you keep it up .. it is the best customer support i am sure i have ever seen.  thank you

Ed Pataky
University of Minnesota

For my studies, ATK is best suited for transport calculations in nanoelectronics engineering applications. It's also well suited for those who want to get results
in a strict time frame thanks to its amazing GUI and the efficient calculation engine. Moreover its engine is improved continuously as the versions advance hence large systems are now being able to be simulated even on a moderate laptop environment. I'd like to thank those whoever contributed to ATK/VNL project.

Dr. Serhan Yamacli
T.C. Nuh Naci Yazgan Üniversity

I am stunned by the ease of use, the intuitiveness of the interface and the interactivity and beauty of the graphic display.

Roy Fultun
Independent researcher

The program is brilliant so far unless you want to go for 5f elements (actinides). However, I think all calculation/simulation programs find it very difficult to calculate/simulate atoms that have many electrons.

In principle the program worked very nice, I really enjoyed the Builder, where you could build your own structures and assemble them in bigger structures, something that is easily done with Virtual NanoLab.

In my opinion Atomistix Toolkit is a very useful tool for any nano scientist or nano scale lab, either at theoretical level or practical one. QuantumWise team has done a great job! Keep up with the good work!

Ciprian Cosar

The many functionalities of VNL were helpful to me as a beginning researcher, and are unique feature among ab-initio codes. The VNL Builder was used not only for ATK computations; the geometric data can also be exported for use in other codes, such as ABINIT. The analysis and visualization tools quickly generate professional graphs and images for use in presentations. Regarding ATK, the code was stable and not slower than other codes, and the semi-empirical computations were a good option to have next to ab-initio DFT computations to obtain preliminary results in short time. Learning is facilitated by the many tutorials and guides for VNL/ATK, and questions can be directed to the technical support at QuantumWise, who kept in close contact with me and answered all of my questions.

Graduate Student
Brown University

The interface is great for visualizing and manipulating semiconducting material to build the system of your interest. Analysis tools provide a very detailed view of the system electronic and conductive properties. Tutorials are very helpful in getting started and refreshing ideas. The tool is powerful, but customer and technical service is outstanding.

Prof. Pedro Derosa
Louisiana Tech University

This is to express my high appreciation to the QuantumWise (QW) team and their flagship simulation environment, VNL. I know Prof Stokbro, the founder and CEO of QW, for many years since a part of my work revolves about Quantum Transport in nanosystems, where Kurt has published a few seminal works and still publishes extensively in addition to running the company.

Kurt is a team leader with vast knowledge in the area and he also has assembled an awesome team of computational physicists and s/w developers. Unlike some other shops, QW team is not only developing algorithms and software but uses it themselves for research into pertinent topics. This means that they built their code from ground up and are able to quickly answer and fix issues and help the user with one’s simulations. The pace of their upgrades to the methods and software is staggering. For instance, I've asked about some force models for oxides and some disordered systems of my current interest. They have added them almost instantly and also helped me to code in some simple models myself. More involved models have been added by the team from Fraunhofer Institute (e.g . deformable ions.) Anyone with an embryonic knowledge of Python could add his/her own bells and whistles to the VNL. The team leads Kurt, Soeren Smidstrup (CTO), and Anders Blom (CCO) are superb physicists in addition to being excellent computer scientists. As I see in my own domain, they have up-to-date analytical and simulation techniques (better than some folks actually working in the field for years) like in thermal transport, and they quickly put them into the code. For me, it means that I may be assured that they have the best algorithm known to date for solving my problem.

About the program. It has GUI frontend called Virtual Nanolab (VNL) where one sets up his problem, runs the simulations, and analyses the results. The GUI is driven by the user in a natural sequence of steps in the Builder, itself a multifunctional visual environment that prepares a Python script. One could fetch the atomic structures from the integrated database, read in his/her own files, build molecules, assemble a simulated system from a few pieces, prepare either the bulk or the device geometry, etc. The device geometry is the one without translational symmetry in a transport direction. The Builder is an awesome feature of VNL given its vast capabilities and natural way to drive it (no surprise - as I said, they are using it themselves!)

The user chooses the model (DFT, semi-empirical, or empirical) in the Calculator, then selects the actual simulation, e.g. Band Structure, Molecular Dynamics, Electron or Phonon Transport, etc. After user has setup the simulation to his liking, on click - and it call the computational engine written in high-performance C++ to the one's cluster. The technology uses MPI to make cluster use maximally efficient - and I am glad they recently hired an expert in parallelization. I am personally simulating large complex systems and the efficiency is paramount to me. As a note, QW uses SIESTA-type basis sets for DFT, meaning their DFT calculations are order-N and perhaps the fastest possible without sacrificing much in [precision compared to the plane-wave codes like VASP. After the run is over, one uses multiple tool in VNL to analyze the results, run movies with the simulations, etc.

QW also has interfaces to many open (e.g. LAMMPS, Abinit) and proprietary (e.g. VASP) codes. Again, since it is written by the physicists for the physicists, one can expect this all has been done in the most intelligent way. So, instead of antagonizing about writing a text-based script, one has a GUI for that (cf. Abinit.)

Finally, I want to mention their tremendous user support - Anders and Julian would hold one's hand and make sure one understands how to get the results. This would save a lot of hair one would pull out antagonizing about the script that is dead because of one wrong full stop or something.

A.M. Bratkovski, PhD, FAPS
Corning Science and Technology.

At IMI, ab initio techniques are coupled with high-performance combinatorial experimentation to navigate the vast phase space of materials. As a company that develops novel material stacks for different technologies, IMI uses numerous simulations tools to investigate potential solutions. We rely upon the VNL front-end to prepare and analyze atomic-level simulations prior to DFT calculations, which can be run with either ATK or other commercial codes. VNL provides the level of functionality and versatility that we need. QuantumWise customer support has been very prompt in helping us create complex custom plug-ins.

VNL provides functionality both for designing arbitrarily complex, realistic geometries, and for analyzing and visualizing the results of a wide range of simulations. This allows us to rapidly create the structures that are being investigated experimentally, to import the data from internal and external databases for efficient simulations setup and analysis, and to efficiently relate the simulations results to the experimental data. Additionally, ATK provides features missing in many other codes, including characterizing transport and tunneling-dominated materials properties.

Dr. Sergey Barabash
Intermolecular Inc.

I was a complete novice to solid-state physics when introduced to ATK. While coming from a computational chemistry background, I had to learn a completely new skill set in order to be successful. Therefore I was looking at a steep and daunting learning curve. The fact that I was able to surmount that challenge was due to VNL. While I realize there are several good software options for solid-state chemistry/physics, yours is indeed one of the best. To go from no experience to feeling confident in running and understanding calculations in less than two months is testimony to the power of the software and the ease of use.

I found the builder very intuitive. It was remarkably easy to use. After perhaps 30 minutes, I was building complex nanotube/nanosheet-based structures. Your builder easily allowed me to build complex structures. I originally scoffed at the tutorial showing complex structures that could be built "in only a few minutes". I was wrong. After only a few days, I felt I could build a battleship-shaped nanotube if I were so inclined.

In general, I found the entire interface to be both intuitive and easy to use. The ability to not only setup and run jobs, but to take the results from already-completed jobs and move them from builder to calculation set-up to execution was seamless and straightforward. The GUI was clearly well thought out and implemented by those familiar with doing science. In short, use of this product was a dream come true.

It is sometimes difficult to evaluate the utility of a software package when one must buy several modules in order to have a complete tool. With VNL, I have the entire package. I do not have to worry about spending extra research dollars to get everything I need to do my work. In an age of tight money for research, VNL delivers high value at a reasonable cost.

Dr. Mark Zottola

I have been using ATK since early 2012. I would like to point out that for my research work I have been exposed to various molecule/crystal building and visualization tools, but have found VNL as the best and most user friendly, time-saving and flexible tool for creating structures.

VNL lets us focus on the simulation rather than spend hours building complex structures from scratch using other command based utilities. It is remarkably easy to integrate with tools like DFTB, SIESTA and many more.

Apart from the feature rich great ATK calculator, the VNL-GUI itself is a winner all the way. Thumbs up for developing such a great tool and the in-depth support provided by the QuantumWise staff. We use ATK in our research group, and are very happy with it. Keep up the excellent work.

Dr. Amretashis Sengupta
Indian Institute of Engineering Science and Technology (IIEST), Shibpur

I’ve used a lot of codes for MD, DFT and semi-empirical total energy and transport calculations in the past and I can easily say that QuantumWise ATK is better by a huge margin. The reason is that it combines an incredibly easy to use GUI with a very powerful Python scripting capability and incredible post-processing capabilities, all in one neat package. Prior to using ATK, I spent countless hours creating interfaces by hand, visualizing them using freely available tools and then running them and post-processing them using other tools. By combining all of this into a fast, accurate and easy to use code, the folks at QW have done an incredible service to people in the computational material science business.

I would also commend the folks at QW for the tremendous job they do with answering general user and paid customer questions, and the lightning fast turnaround time for new features and requests.

I wholeheartedly recommend ATK for anyone involved in computational material science, be it beginners, amateurs or power users.

User
Semiconductor industry