Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory

التفاصيل البيبلوغرافية
العنوان: Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
المؤلفون: Jiang, Andy, Turney, Justin M., Schaefer III, Henry F.
المصدر: Journal of Chemical Theory and Computation 2023
سنة النشر: 2022
المجموعة: Physics (Other)
مصطلحات موضوعية: Physics - Chemical Physics
الوصف: We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our method we can reduce the scaling of the (T) energy from the traditional O($N^{7}$) to a more modest O($N^{5}$). We also discuss implementation details to aid future research, development, and software realization of this method. Additionally, we show that this method yields sub-millihartree (mEh) differences from CCSD(T) when evaluating absolute energies, and sub-0.1 kcal/mol energy differences when evaluating relative energies. Finally, we demonstrate that this method converges to the true CCSD(T) energy through the systematic increasing of the rank or eigenvalue tolerance of the orthogonal projector, as well as exhibiting sub-linear to linear error growth with respect to system size.
نوع الوثيقة: Working Paper
DOI: 10.1021/acs.jctc.2c00996
URL الوصول: http://arxiv.org/abs/2210.07035
رقم الأكسشن: edsarx.2210.07035
قاعدة البيانات: arXiv
الوصف
DOI:10.1021/acs.jctc.2c00996