jaxrts.hypernetted_chain.pair_distribution_function_HNC
- jaxrts.hypernetted_chain.pair_distribution_function_HNC(V_s, V_l_k, r, Ti, ni, mix=0.0, tmult=None)[source]
Calculate the Pair distribution function in the Hypernetted Chain approach, as it was published by [Wünsch, 2011].
The mix argument should lie within the interval [0, 1) and controls the amount by which the short-range nodal diagram term N_ab is updated with each iteration. mix=0 corresponds to fully using the newly obtained result, while increasing mix mixes more of the previous iteration’s value to N_ab. This addition to the HNC scheme presented by [Wünsch, 2011] was introduced in the MCSS User Guide [Chapman and Collaborators, 2016] and is especially relevant e.g., at low temperatures, where the HNC scheme becomes numerically unstable.
Additionally, the tmult attribute can be used to avoid unwanted behavior at low temperatures. If given, a full HNC cycle is calculated for the first of the temperature multipliers given, until converged. This value is then taken as initial condition for the second entry and so on, until finally a multiplier of 1.0 is appended, performing a last HNC cycle for the desired temperature.
Examples using jaxrts.hypernetted_chain.pair_distribution_function_HNC
Static structure factor of the electron-ion system
