ArticleThe journal of physical chemistry letters2021
Simulating Vibronic Spectra without Born-Oppenheimer Surfaces.
Article in The journal of physical chemistry letters, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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Who cites it
4 citing papers in PubMed.
- QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group.The journal of physical chemistry. A · 2025Article
- Evaluating the Importance of Conformers for Understanding the Vacuum-Ultraviolet Spectra of Oxiranes: Experiment and Theory.The journal of physical chemistry. A · 2024Article
- Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.The journal of physical chemistry letters · 2024Article
- Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics.Journal of chemical theory and computation · 2021Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We show how linear vibronic spectra in molecular systems can be simulated efficiently using first-principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate and analyze the performance of mean-field and beyond-mean-field dynamics techniques for the H
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Registered trials
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