The quantum dynamics of the electronic degrees of freedom plays central role in wide variety of processes happening in diverse systems – from the biological objects to technological applications. In particular, electron and energy transfer processes such as those happening in light-absorbing complexes in eye, or photosynthetic cycles or in photocatalytic and photovoltaic cells require explicit treatment of the electron-nuclear dynamics with the possibility of the non-adiabatic electronic transitions. The theoretical description of such time-dependent phenomena is a developing filed. However, the main results of such theories are not always easy to apply to realistic problems. This is partially because the methodological developments are rarely implemented in widely-accessible tools.<br/>In this presentation I will report a new program, PYXAID (PYthon eXtension for Ab Initio Dynamics), designed primarily for the purposes of the non-adiabatic molecular dynamics simulation in condensed-matter applications. The main theoretical aspects of the underlying methods and some details of their implementation will be discussed. The structure and philosophy of the package will be outlined. The basic functionality and capabilities will be demonstrated using the relaxation dynamics of hot electrons in a number of organic systems. The package is distributed as an open-source code under the terms of the GNU license, allowing researchers to use it and extend according to their needs. The code is written in a mix of Python and C++ languages, offering the flexibility and easiness of the former and the efficiency of the latter.<br/>

PYXAID program: a tool for modeling excited state dynamics in complex systems

249th National Meeting (2015)

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