Speaker
Description
In this talk, I will illustrate our recently developed Rust crates, Tinned and SymResponse which can serve as versatile tools to aid the implementation of response theory for different electronic-structure models. Response functions and residues are represented as symbolic expressions using tree-like data structure, which can be serialized into JSON and visualized. The visitor design pattern has been used and enables numerical evaluation of those symbolic expressions by users. Response theory at Hartree-Fock, density functional theory, coupled-cluster theory and multi-configurational self-consistent field approach has been implemented into SymResponse [Bin Gao and Magnus Ringholm, J. Phys. Chem. A 2025, 129, 3709-3721], where elimination rules [Kasper Kristensen et al. J. Chem. Phys. 2008, 129, 214103] can also be applied to reduce the computational effort. Both Tinned and SymResponse also offer C and Python interfaces by using safer_ffi and PyO3.