Average-atom code for Matter under Extreme Conditions

atoMEC is a python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter. It is designed as an open-source and modular python package.

atoMEC uses Kohn-Sham density functional theory, in combination with an average-atom approximation, to solve the electronic structure problem for single-element materials at finite temperature. It is currently able to compute several important properties, such as total energies, Kohn-Sham eigenvalues, pressure and mean ionization states, for various materials under a wide range of densities and temperatures. Several developments and extensions are planned, for example time-dependent phenomena, non-equilibrium and non-adiabatic effects, and new approximations for finite temperatures.

More information on the average-atom methodology and Kohn-Sham density functional theory can be found (for example) in reference [1].

Further information:


[1] T. J. Callow, E. Kraisler, S. B. Hansen, and A. Cangi (2021). First-principles derivation and properties of density-functional average-atom models. arXiv preprint arXiv:2103.09928.

[2] T. J. Callow, D. Kotik, E. Tsvetoslavova Stankulova, E. Kraisler, and A. Cangi (2021). atoMEC (Version 1.0.0) [Computer software].