Development roadmap

This page records planned work. It is not a claim about current production capabilities.

Pseudoatom molecular dynamics

The next major capability is pseudoatom molecular dynamics (PAMD), following Starrett et al. [2015]. Otter already supplies the principal electronic inputs: pseudoatom electron densities, screening clouds, and effective ion–ion pair potentials. The planned MD layer will propagate classical ions with these potentials, beginning with single-component plasmas and comparison against published PAMD structure and transport results.

Equation of state

The following stage is an EOS layer based on the PAMD thermodynamic construction of Starrett and Saumon [2016]. It will reconstruct the plasma electron density by superposing pseudoatoms on MD configurations and combine ionic, electrostatic, exchange–correlation, and electronic kinetic contributions to obtain internal energy and pressure. Development will start with the Thomas–Fermi single-component formulation and retain the individual thermodynamic terms for validation against the published EOS calculations.