jaxrts.hnc_potentials

HNC Potentials

This module contains a set of Parameters to be used when performing HNC calculations. This includes that the potential is split into a long-range and a short-range part and is also Fourier-transformed to k-space.

Functions

`construct_alpha_matrix`(n)
`construct_q_matrix`(q)
`pauli_potential_from_classical_map_SpinAveraged`(r1, ...)	This method utilizes the exact non-interacting solution for the pair distribution function (PDF) as input (see [Bredow, 2017]).
`pauli_potential_from_classical_map_SpinSeparated`(r1, ...)	This method utilizes the exact non-interacting solution for the pair distribution function (PDF) as input.
`transformPotential`(V, r)	ToDo: Test this, potentially, there is something wrong, here.

Classes

`CoulombPotential`([include_electrons])	A full Coulomb Potential.
`DebyeHueckelPotential`([include_electrons])	The Debye-Hückel screening potential as defined, e.g., in [Wünsch et al., 2008].
`DeutschPotential`([include_electrons])	Quantum diffraction potential suggested by C.
`EmptyCorePotential`()	The Empty core potential, which is essentially a `CoulombPotential` for all radii bigger than \(r_\text{cut}\).
`HNCPotential`([include_electrons])	Potentials, intended to be used in the HNC scheme.
`KelbgPotential`([include_electrons])	Quantum diffraction potential suggested by Kelbg.
`KlimontovichKraeftPotential`([include_electrons])	Quantum diffraction potential suggested by Klimontovich and Kraeft.
`PauliClassicalMap`()	Calculates the Pauli potential from the exact non-interacting UEG pair distribution function by inverting the Hyper-Netted-Chain calculations:cite:DharmaWardana.2012.
`PotentialSum`(list_of_potentials)	A sum of several `HNCPotential` s.
`ScaledPotential`(potential[, factor])	A `HNCPotential`, scaled with a constant factor.
`SoftCorePotential`([beta])	Comparable to `EmptyCorePotential`, but to circumvent the hard cutoff, rather introduce a soft, exponential cutoff.
`SpinAveragedEEExchange`([include_electrons])	See [Wünsch et al., 2008], Eqn (18).
`SpinSeparatedEEExchange`()	See [Wünsch et al., 2008], Eqn (17), Citing [Huang, 1987].
`YukawaShortRangeRepulsion`(sigma)	Yukawa Potential with a short-range repulsion as used in [Fletcher et al., 2015].