ArticleMolecules (Basel, Switzerland)2022
Exact Factorization Adventures: A Promising Approach for Non-Bound States.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 29 citations in OpenAlex.
- Exactly Factorized Molecular Kohn-Sham Density Functional Theory.Journal of computational chemistry · 2026Article
- Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025Review
- Understanding Polaritonic Chemistry from Ab Initio Quantum Electrodynamics.Chemical reviews · 2023Review
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
Abstract
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides potentials that act on the nuclear subsystem or electronic subsystem, which contain the effects of the coupling to the other subsystem in an exact way. We briefly review the various applications of the XF idea in different realms, and how features of these potentials aid in the interpretation of two different laser-driven dissociation mechanisms. We present a detailed study of the different ways the coupling terms in recently-developed XF-based mixed quantum-classical approximations are evaluated, where either truly coupled trajectories, or auxiliary trajectories that mimic the coupling are used, and discuss their effect in both a surface-hopping framework as well as the rigorously-derived coupled-trajectory mixed quantum-classical approach.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.