FastChem 4: New chemical elements and improved convergence behaviour

TL;DR

FastChem 4 significantly enhances chemical equilibrium calculations by improving numerical robustness, convergence, and expanding thermochemical data, enabling accurate modeling of diverse astrophysical environments.

Contribution

The paper introduces FastChem 4, a major update with advanced numerical methods, expanded data, and improved performance for equilibrium chemistry modeling.

Findings

Enhanced convergence with multidimensional Newton-method.

Expanded thermochemical database with 800 molecules and 511 condensates.

Reproduces classical and carbon-rich condensation sequences, matching observations.

Abstract

Chemical equilibrium calculations are a key ingredient for modelling and interpreting spectroscopic observations of (exo)planets, brown dwarfs, cool stars, and protoplanetary disks. As these applications increasingly probe non-solar elemental abundances and previously underrepresented elements, equilibrium chemistry solvers must be both numerically robust and capable of handling complex chemical systems. Here we present FastChem 4, a major update to the open-source FastChem equilibrium chemistry code. We extend the gas-phase solver with a multidimensional Newton-method that mitigates the slow convergence previously encountered for strongly non-solar elemental abundances. We further reformulate the gas-phase equations in logarithmic element densities, removing the dependence on quad-precision arithmetic and allowing FastChem to be applied at low temperatures on any platform supporting double precision. The condensate solver is upgraded with adaptive Levenberg-Marquardt regularisation, a perturbed-Hessian fallback, and a combined gas-condensate Newton solver. These changes lead to a strong increase in computational performance and stability. The thermochemical data is expanded using thermochemical data from the NIST-JANAF tables and the Barin compilation, and now comprises 800 gas-phase molecules and ions and 511 condensates spanning 44 elements. We apply the updated code to a wide pressure-temperature grid for both solar and carbon-rich (C/O = 2) elemental compositions. The resulting grids reproduce the classical solar-composition condensation sequence and reveal the marked shifts that occur under carbon-rich conditions. We also find that silicon monoxide is stable as a condensate over a limited pressure-temperature range, consistent with recent JWST observations of brown dwarfs. FastChem 4 is released under the GPLv3 licence, together with a pre-compiled Python package.