Starrett–Saumon single-species ion structure

This benchmark compares Otter with local numerical extractions from Starrett and Saumon [2014], High Energy Density Physics 10, 35–42 (2014), doi:10.1016/j.hedp.2013.12.001 (PII S1574181813001900). Starrett TF values are open circles; accepted Otter QM and TF calculations are solid blue and dashed orange lines.

The directly executable program contains the state definitions, public PlasmaWorkflowConfig calls, strict reliability gates, checksum validation, and plotting:

Single-species Starrett–Saumon ion-structure benchmarks

USE_PRECOMPUTED_DATA = True loads checksummed current-Otter baselines. Set it to False to calculate the selected states locally. The script saves both PNG and PDF.

Accepted calculations

All twelve QM/TF calculations pass the electronic, HNC, and independent transform-closure gates with Otter’s default 4096-point radial grid.

Method

The IS-QM path solves the finite-temperature KS average atom; the IS-TF path uses the Thomas–Fermi electronic model. Both feed the same pseudoatom, finite-temperature Lindhard response, Chabrier LFC, and QOZ/HNC workflow described by Starrett and Saumon [2014]. Ordinary Fermi–Dirac bound occupations are used. A candidate must pass full and external electronic convergence, the threshold-state check, the nonlinear HNC residual, and the independent Fourier-transform closure check.

Reference-data notice

The local CSV files do not retain an open-data license or a complete digitization history. They are published by maintainer decision with source attribution and license status NOASSERTION and are not covered by Otter’s BSD-3-Clause source-code license. This repository policy does not assert a publisher- or author-supplied data license.