jaxrts.analysis.ITCF_fsum

jaxrts.analysis.ITCF_fsum(S_ee_conv: ~pint.registry.Quantity, setup: ~jaxrts.setup.Setup, E_cut: ~pint.registry.Quantity, raw: bool = False) -> (<class 'pint.registry.Quantity'>, <class 'pint.registry.Quantity'>)

Calculate the f-sum rule by evaluating the first derivative of the Laplace transform at 0/eV. See [Dornheim et al., 2024].

1. Calculate \(F=\mathscr{L}[S]\) where S is the real dynamic structure factor (i.e., not convolved with the instrument function) See [Dornheim et al., 2022], Eqn (2).

2. Calculate the derivative of the Laplace transform at \(\tau = 0\).

3. Get the f-sum.

Examples using jaxrts.analysis.ITCF_fsum

f-sum rule for the dynamic stucture factor

f-sum rule for the dynamic stucture factor