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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Orbital-Based Correlated Electron-Nuclear Dynamics for Extended Systems with Exact Factorization.

Daeho Han^1,2, Jae Hyeok Lee¹, Seung Kyu Min^1,2,3

¹Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST-gil, Ulju-gun, Ulsan 44919, Republic of Korea.

Journal of Chemical Theory and Computation

|November 16, 2025

Summary

This summary is machine-generated.

We developed an efficient computational framework for simulating electron-nuclear dynamics in large systems using the exact factorization method. This approach accurately models quantum effects, leading to physically realistic simulations of material properties.

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Area of Science:

Quantum Chemistry
Computational Materials Science
Condensed Matter Physics

Background:

Simulating electron-nuclear dynamics is crucial for understanding chemical reactions and material properties.
Existing methods often struggle with large, extended systems due to computational complexity.
The exact factorization (XF) formalism offers a rigorous way to separate electronic and nuclear motion.

Purpose of the Study:

To introduce a practical orbital-based framework for simulating correlated electron-nuclear dynamics in extended systems.
To merge real-time time-dependent density functional theory (TD-DFT) with the XF formalism.
To develop an efficient algorithm for nonadiabatic processes in systems with thousands of atoms.

Main Methods:

Implementation of the exact factorization (XF) formalism.
Application of the classical path approximation.
Incorporation of pairwise XF-derived decoherence corrections in the Kohn-Sham basis.
Development of time-dependent Kohn-Sham (TDKS) equations merging TD-DFT and XF.

Main Results:

An efficient algorithm for simulating nonadiabatic processes in extended systems was developed.
The first application of XF-based methods to extended systems was demonstrated on spiro-type hole-transport materials.
Inclusion of XF-derived decoherence corrected unphysical persistent coherences, yielding physically consistent relaxation.

Conclusions:

The developed framework provides a practical and efficient approach for simulating complex electron-nuclear dynamics in extended systems.
XF-derived decoherence is essential for obtaining physically accurate results in nonadiabatic dynamics.
This work paves the way for accurate simulations of quantum dynamics in large-scale materials.