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|a 10.1002/jcc.27437
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|a eng
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|a Gao, Bin
|e verfasserin
|4 aut
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|a Tinned
|b A symbolic library for response theory and high-order derivatives
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|c 2024
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 05.08.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a 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
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|a Journal Article
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|a derivatives of exchange‐correlation energy
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|a derivatives of exchange‐correlation potential
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|a response theory
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|a symbolic computation
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|a symbolic differentiation
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