Tinned: A symbolic library for response theory and high-order derivatives,Journal of Computational Chemistry

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Tinned: A symbolic library for response theory and high-order derivatives
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-05-23 , DOI: 10.1002/jcc.27437
Bin Gao ₁

Affiliation

A symbolic C++ library—Tinned—has been developed for symbolic differentiation and manipulation in response theory. By recognizing different key building blocks in the density matrix-based (Thorvaldsen et al., J. Chem. Phys. 2008, 129, 214108) and coupled-cluster response theories, we have implemented their corresponding C++ symbolic classes, including but not limited to one- and two-electron operators, exchange-correlation energy and potential, and coupled-cluster operator. Formulas of response theory can be well expressed in terms of the symbolic classes in the library Tinned. Their high-order perturbation-strength derivatives can be straightforwardly computed and extracted afterwards for numerical evaluation. The library Tinned will greatly facilitate the development work of response theory and may lead to a unified framework for response theory at different levels of electronic structure theory.

中文翻译：

Tinned：响应理论和高阶导数的符号库

符号 C++ 库 Tinned 已开发用于响应理论中的符号微分和操作。通过识别基于密度矩阵（Thorvaldsen et al. , J. Chem. Phys. 2008, 129 , 214108）和耦合簇响应理论中的不同关键构建块，我们实现了它们相应的 C++ 符号类，包括但不限于一电子和二电子算子、交换相关能量和势能以及耦合簇算子。响应理论的公式可以用 Tinned 库中的符号类很好地表达。它们的高阶扰动强度导数可以直接计算并随后提取以进行数值评估。 Tinned库将极大地促进响应理论的发展工作，并可能在电子结构理论的不同层次上形成统一的响应理论框架。

更新日期：2024-05-23

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