Report
Excited-State Downfolding Using Ground-State Formalisms
| العنوان: | Excited-State Downfolding Using Ground-State Formalisms |
|---|---|
| المؤلفون: | Bauman, Nicholas P. |
| سنة النشر: | 2023 |
| المجموعة: | Physics (Other) Quantum Physics |
| مصطلحات موضوعية: | Physics - Chemical Physics, Quantum Physics |
| الوصف: | Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau reference determinants, paving the way for applications of quantum computing in excited-state chemistry. This study focuses on doubly excited states for which canonical equation-of-motion CC approaches struggle to describe unless one includes higher-than-double excitations. The downfolding technique results in state-specific effective Hamiltonians that, when diagonalized in their respective active spaces, provide ground- and excited-state total energies (and therefore excitation energies) comparable to high-level CC methods. The performance of this procedure is examined with doubly excited states of H$_{2}$, Methylene, Formaldehyde, and Nitroxyl. |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2310.13752 |
| رقم الانضمام: | edsarx.2310.13752 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |