ArticleJournal of chemical theory and computation2025
Orbital-Based Correlated Electron-Nuclear Dynamics for Extended Systems with Exact Factorization.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Unifying Decoherence and Phase Evolution in Mixed Quantum-Classical Dynamics through Exact Factorization.The journal of physical chemistry letters · 2026Article
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3 authors.
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Abstract
In this work, we introduce a practical orbital-based framework for simulating correlated electron-nuclear dynamics in extended systems within the exact factorization (XF) formalism. Building on our earlier derivation of time-dependent Kohn-Sham (TDKS) equations that merge real-time time-dependent density functional theory with XF, we apply the classical path approximation and incorporate pairwise XF-derived decoherence corrections in the Kohn-Sham basis. This leads to a new efficient algorithm capable of treating nonadiabatic processes involving thousands of atoms. As a demonstration, we perform nonadiabatic dynamics simulations of two spiro-type hole-transport materials under periodic boundary conditions─the first application of XF-based methods to extended systems. While hole dynamics without decoherence yield unphysical, persistent coherences, the inclusion of XF-derived decoherence produces physically consistent relaxation from lower to higher bands.
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