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start [2016/09/25 22:57] – created Maurits W. Haverkortstart [2024/10/06 18:25] (current) – old revision restored (2018/04/03 14:40) Maurits W. Haverkort
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 +====== Quanty - a quantum many body script language ======
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 +The properties of the materials around us are governed by the laws of quantum mechanics. These laws describe how electrons and nuclei form atoms, how atoms bind to form molecules and solids, and how these many particle systems evolve as a function of time. Although the laws of quantum mechanics are easy to understand for the interaction between two electrons, quite amazing phenomena emerge when many electrons interact with each other. The prediction of the behavior of interacting quantum systems often require large computers with modern algorithms, which use approximations of the true laws of quantum mechanics. Although the current set of tools in quantum chemistry and physics is quite successful in some cases, there is no general theory that can be applied (and solved) for all cases.
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 +Quanty is a script language which allows the user to program quantum mechanical problems in second quantization and when possible solve these. It can be used in quantum chemistry as post Hartree-Fock or in one of the LDA<sup>++</sup> schemes. (self consistent field, configuration interaction, coupled cluster, restricted active space, ...) The idea of Quanty is that the user can focus on the model and its physical or chemical meaning. Quanty will take care of the mathematics.
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 +Quanty is still in its infancy, but growing fast. The code developed from the need to calculate core level spectroscopy (x-ray absorption, resonant diffraction, ...) of correlated transition metal and rare earth compounds. So you'll find that these areas are the best developed or documented. But many more examples in different fields are added.
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 +The code is written and maintained by Maurits W. Haverkort and coworkers. Quanty is available for Windows, Linux and Mac. Quanty is able to run parallel jobs using all cores on a single node. After registration you can download the code from the download area. The current version is text based.
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 +Quanty is based on Lua, providing a flexible script language that runs on your laptop but equally well on all supercomputers in the world. You do not have to know Lua to run Quanty, but you can use all extensions Lua provides.
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 +Have fun!

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