ArticleJournal of chemical theory and computation2023
Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- DragonBall: A Suite for Vibrational Spectroscopy with Classical Trajectories.The journal of physical chemistry. A · 2026Article
- Simulation of time-resolved site-selective X-ray spectroscopy tracing nonadiabatic dynamics inPhysical chemistry chemical physics : PCCP · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol.Journal of chemical theory and computation · 2024Article
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Authors and funding
8 authors.
Funding
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Abstract
We present an accurate and efficient approach to computing the linear and nonlinear optical spectroscopy of a closed quantum system subject to impulsive interactions with an incident electromagnetic field. It incorporates the effect of ultrafast nonadiabatic dynamics by means of explicit numerical propagation of the nuclear wave packet. The fundamental expressions for the evaluation of first- and higher-order response functions are recast in a general form that can be used with any quantum dynamics code capable of computing the overlap of nuclear wave packets evolving in different states. Here we present the evaluation of these expressions with the multiconfiguration time-dependent Hartree (MCTDH) method. Application is made to pyrene, excited to its lowest bright excited state
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