The Quantumwise Atomistix Toolkit is the first cross-platform atomistix package for macOS, Windows, Linux, and Android. It allows you to compute quantum processes with optimized sampling of quantum states on desktop computers. The package includes implementations of key methods from quantum chemistry calculations.The toolkit also includes a variety of R packages that provide powerful computation capabilities for researchers in fields such as mechanics, materials science, and physics.This version is the 11th release since the founding of Quantumwise in 2012 by David Abeles and Patrick Stolz at Johannes Gutenberg University Mainz (JGU) Germany. It was released on 12 March 2014.The toolkit is available for free download via the website.The toolkit is developed under an open-source license, which can be found in the "LICENSE" file in the top level directory of the package. This means that you are granted permission to freely use and distribute these tools. The only requirement is to attribute all of your publicly distributed results to “Quantumwise Atomistix Toolkit”, “Quantumwise”, or “David Abeles”. New features in this version are:Replaced the deprecated single quantum sampling (QS) with second-quantum sampling (2QS) which is faster for large systems.Improved sampling accuracy in several areas. More accurate position-dependent kinematic problem. Improved spectroscopic data collection in chem_cbore which makes the ab initio calculations more efficient. Implemented double excitation wave function perturbation into the chem_cbore algorithm, which increases the accuracy of many results that need to be used in ab initio calculations. Improved sampling accuracy of many-body Hamiltonians including the well-known Hubbard model. Improved sampling accuracy for a number of long-range interaction potentials.Improved performance for a number of computation algorithms including the many body problem and VNS. Various user interface improvements including unit handling and output display options.

The toolkit supports both desktop Windows, OSX, and Linux as well as Android. The toolkit is composed of three types of packages:The software works as a set of 11 different executables. Users can choose to install and use the software as a whole, or they can choose to install the individual packages.

For more information about running the toolkit on your system, please see:

"Quantumwise Atomistix Toolkit" was first released by David Abeles and Patrick Stolz at Johannes Gutenberg University Mainz (JGU) Germany in 2012. The current version number 11 was released on March 12, 2014. Users can download the newest release from http://www.quantumwise.org/toolkit/downloads/.

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