Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation of motion coupled cluster theory

Abstract

A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field processes in small molecules induced by ultrashort valence pump and core probe pulses. We assess the reliability of the procedure by comparing TD-EOM-CCSD absorption spectra to spectra obtained from the time-dependent coupled-cluster singles and doubles (TDCCSD) method and observe that spectral features can be reproduced for several molecules, at much lower computational times. We discuss how multiphoton absorption and symmetry can be handled in the method and general features of the core-valence separation (CVS) projection technique. We also model the transient absorption of an attosecond X-ray probe pulse by the glycine molecule.

arXiv comment15 pages and 5 figures

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Cited by in corpus (7)

• Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
• Linear and nonlinear optical properties from TDOMP2 theory
• Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
• Comparing real-time coupled cluster methods through simulation of collective Rabi oscillations
• Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
• Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory
• Coupled cluster simulation of impulsive stimulated X-ray Raman scattering