Time-dependent coupled-cluster theory

IF 16.8 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Wiley Interdisciplinary Reviews: Computational Molecular Science Pub Date : 2023-05-01 DOI:10.1002/wcms.1666

Benedicte Sverdrup Ofstad, Einar Aurbakken, ?yvind Sigmundson Sch?yen, H?kon Emil Kristiansen, Simen Kvaal, Thomas Bondo Pedersen

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引用次数: 13

Abstract

Recent years have witnessed an increasing interest in time-dependent coupled-cluster (TDCC) theory for simulating laser-driven electronic dynamics in atoms and molecules, and for simulating molecular vibrational dynamics. Starting from the time-dependent bivariational principle, we review different flavors of single-reference TDCC theory with either orthonormal static, orthonormal time-dependent, or biorthonormal time-dependent spin orbitals. The time-dependent extension of equation-of-motion coupled-cluster theory is also discussed, along with the applications of TDCC methods to the calculation of linear absorption spectra, linear and low-order nonlinear response functions, highly nonlinear high harmonic generation spectra and ionization dynamics. In addition, the role of TDCC theory in finite-temperature many-body quantum mechanics is briefly described along with a few other application areas.

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时间相关的耦合簇理论

近年来，人们对时间相关耦合团簇（TDCC）理论越来越感兴趣，该理论用于模拟原子和分子中激光驱动的电子动力学，以及模拟分子振动动力学。从含时双变原理出发，我们回顾了具有正交静态、正交含时或双正交含时自旋轨道的单参考TDCC理论的不同风格。还讨论了运动耦合团簇理论方程的时变扩展，以及TDCC方法在线性吸收光谱、线性和低阶非线性响应函数、高度非线性高次谐波产生光谱和电离动力学计算中的应用。此外，还简要介绍了TDCC理论在有限温度多体量子力学中的作用以及其他一些应用领域。本文分类如下：

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来源期刊

Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

28.90

自引率

1.80%

发文量

审稿时长

6-12 weeks

期刊介绍： Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.