Gao Bin, Ringholm Magnus
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
J Phys Chem A. 2025 Apr 24;129(16):3709-3721. doi: 10.1021/acs.jpca.4c07789. Epub 2025 Apr 16.
A unified framework─SymResponse─has been developed as a versatile tool to aid the implementation of response theory for different electronic-structure models. The framework manipulates the quasi-energy formulation of response theory at a symbolic level by building on top of other well-developed symbolic libraries. Response functions can therefore be nicely represented by "symbolic expressions," which can be further evaluated numerically by users by developing their own evaluation routines with the assistance of SymResponse. The design of SymResponse makes it extensible to different electronic-structure models with only a moderate further amount of development effort. Response theory at Hartree-Fock, density functional theory, and coupled-cluster levels has been implemented in the present work as a demonstration, where elimination rules [Kristensen, K. 2008, 129, 214103] can also be applied to offer the possibility to reduce the size of computational tasks.
一个统一的框架——SymResponse——已被开发出来，作为一种通用工具，以帮助针对不同电子结构模型实施响应理论。该框架通过在其他完善的符号库之上构建，在符号层面处理响应理论的准能量公式。因此，响应函数可以很好地由“符号表达式”表示，用户可以借助SymResponse开发自己的评估例程，进一步对其进行数值评估。SymResponse的设计使其只需进行适度的进一步开发工作，就可扩展到不同的电子结构模型。作为演示，本文已实现了哈特里-福克、密度泛函理论和耦合簇水平的响应理论，其中消除规则[克里斯滕森，K. 2008, 129, 214103]也可用于提供减少计算任务规模的可能性。
