2024
DOI: 10.1088/1361-648x/ad577d
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Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene

Qingxin Zhang,
Xuecheng Shao,
Wei Li
et al.

Abstract: In this work, we report the development and assessment of the nonadiabatic molecular dynamics approach with the electronic structure calculations based on the linearly scaling subsystem density functional method. The approach is implemented in an open-source embedded Quantum Espresso/Libra software specially designed for nonadiabatic dynamics simulations in extended systems. As proof of the applicability of this method to large condensed-matter systems, we examine the dynamics of nonradiative relaxation of exc… Show more

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