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Quantarhei: Open Quantum System Theory for Molecular Systems

Project description

QUANTArhei: Open Quantum System Theory for Molecular Systems

Quantarhei is a Molecular Open Quantum Systems Simulator written predominantly in Python. Its name is derived from the famous aphorism “Panta rhei” of the Greek philosopher Heraclitus of Ephesus. “Panta rhei” means “Everything flows” or “Everything is in flux” which is quite fitting when you change Panta into Quanta.

In “Quantarhei” the last four letter (“rhei”) should be written in Greek, i.e. (using LateX convention) “\rho \epsilon \iota”.


Quantarhei is in flux, but it already provides helper classes to define molecules, their aggregates and their interaction with external environment. It can calculate absorption spectra of individual molecules and their aggregates and excitation energy transfer dynamics using various types of Redfield and Foerster theories.

Quantarhei provides Python code (optimized with Numpy) for all its implemented methods and theories, and allows extensions and replacements of the reference Python code with optimised routines written in C, Fortran or other lower level languages.

In the first development stage, we concentrate on bringing to you tools to quickly build essential components of a quantum mechanical simulation, such as Hamiltonian, relaxation tensors, various initial conditions for density matrix etc.

Quantarhei is at its experimental stage. Current version is 0.0.21

Quantarhei is available in source form on GitHub and from PyPI for installation with the pip command.

Acknowledgements

The work on Quantarhei is supported by

Neuron Fund for Support of Science

through the Impuls grant in physics 2014 (2015-2017)

and

Czech Science Foundation (GACR)

through grants: 14-25752S (2014-2016) and 17-22160S (2017- )

Project details


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