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  • Chemical potentials control

Last edited by Gabriel Wlazłowski Dec 29, 2023
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Chemical potentials control

Ajusting of chemical potentials

Static codes adjust chemical potentials automatically in such a way to provide a solution with requested particle number. Following parameters control adjusting process:

muchange                0.5      # coefficient for changing chemical potential, default=0.5
mumaxchange             0.05     # maximal allowed changed of chemical potential per iteration,
                                 # in units of Fermi energy

Chemical potentials are adjusted according to rule:

\begin{aligned}
\Delta\mu_{\sigma}^{(i)} &= \textrm{muchange}\,\frac{N_{\sigma}^{(\textrm{req.})}-N_{\sigma}^{(i)}}{N_{\sigma}^{(\textrm{req.})}}\\
\textrm{if}\,|\Delta\mu_{\sigma}^{(i)}/\varepsilon_F|&>\textrm{mumaxchange}:\,\textrm{decrease}\,\textrm{magnitude}\,\textrm{of}\,\Delta\mu_{\sigma}^{(i)}\\
\mu_{\sigma}^{(i+1)} &= \mu_{\sigma}^{(i+1)} + \Delta\mu_{\sigma}^{(i)} 
\end{aligned}

Fixed chemical potential mode

TODO

Clone repository
  • API version
  • Automatic interpolations
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  • Broyden algorithm
  • C and CUDA
  • Campaign of calculations
  • Checking correctness of settings
  • Chemical potentials control
  • Code & Results quality
  • Common failures of static codes
  • Common failures of time dependent codes
  • Computation domain
  • Configuring GPU machine
  • Constraining densities and potentials
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