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Time-dependent coupled-cluster theory
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DOI：10.1002/wcms.1666.png)
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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.This article is categorized under:Electronic Structure Theory > Ab Initio Electronic Structure MethodsTheoretical and Physical Chemistry > SpectroscopySoftware > Simulation Methods
Keyword:
attosecond dynamics
coupled-cluster theory
laser-driven electron dynamics
transient spectroscopy
vibrational coupled-cluster
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期刊
W
IF:
27
论文数:
668
被引数:
1.2W
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