2026
article
OpenAlex
Michael J. Filatov, Konstantin Komarov, Daeho Han, Seung Kyu Min
In this work, we introduce a hybrid computational scheme for modeling multistate nonadiabatic dynamics of molecules that treats population transfer among electronically excited states with a linear-response approach and S 1 → S 0 dynamics with a state-averaged method. Specifically, a time-dependent …
kr
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Accès ouvert
2026
software
OpenAlex
Alexey V. Akimov, Mohammad Shakiba, Daeho Han, Brendan Smith et autres
Libra is a modular software for quantum nonadiabatic dynamics methodology development and applications. It implements a range of quantum, quantum-classical, and semiclassical methodologies for modeling excited states and quantum nonadiabatic processes, including but not limited to a variety of trajectory surface hopping, …
us, jp, cn, it, fr, hu, in
(code pays fourni par la source)
2026
article
OpenAlex
Mohammad Shakiba, Daeho Han, Saikat Mukherjee, Alexey V. Akimov
We present an assessment of an extensive set of trajectory surface hopping methodologies for modeling long-time population dynamics in a two-level spin-boson model. The considered methodological recipes involve combinations of three surface hopping approaches with five decoherence correction methods, several decoherence-time computation …
us, pl
(code pays fourni par la source)
Accès ouvert
2026
preprint
OpenAlex
Mohammad Shakiba, Daeho Han, Saikat Mukherjee, Alexey V. Akimov
We present an assessment of an extensive set of trajectory surface hopping methodologies for modeling long-time population dynamics in a two-level spin-boson model. The considered methodological recipes involve combinations of three surface hopping approaches with five decoherence correction methods, several decoherence time …
us, pl, gb
(code pays fourni par la source)
Accès ouvert
2025
article
OpenAlex
Daeho Han, Jae‐Hyeok Lee, Seung Kyu Min
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, …
kr
(code pays fourni par la source)
2025
article
OpenAlex
Daeho Han, Mohammad Shakiba, Alexey V. Akimov
In this work, we present a fully integrated surface hopping approach for nonadiabatic molecular dynamics simulations in extended atomistic systems. In lieu of conducting on-the-fly hopping processes in multiple surface hopping realizations, within the neglect of back-reaction approximation, it is possible to …
us
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2025
article
OpenAlex
Daeho Han, Craig C. Martens, Alexey V. Akimov
In this work, we present a generalization of the quantum trajectory surface hopping (QTSH) to multiple states and its implementation in the Libra package for nonadiabatic dynamics. In lieu of the ad hoc velocity rescaling used in many trajectory-based surface hopping approaches, …
us
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Accès ouvert
2024
article
OpenAlex
Seong In Yoon, Hyo Ju Park, Yeonju Lee, Changding Guo et autres
Confinement of reactants within nanoscale spaces of low-dimensional materials has been shown to provide reorientation of strained reactants or stabilization of unstable reactants for synthesis of molecules and tuning of chemical reactivity. While few studies have reported chemistry within zero-dimensional pores and …
kr, us, se, gb
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2024
article
OpenAlex
Daeho Han, Alexey V. Akimov
In this work, we report our implementation of several independent-trajectory mixed-quantum-classical (ITMQC) nonadiabatic dynamics methods based on exact factorization (XF) in the Libra package for nonadiabatic and excited-state dynamics. Namely, the exact factorization surface hopping (SHXF), mixed quantum-classical dynamics (MQCXF), and mean-field …
us
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2023
article
OpenAlex
Daeho Han, Jong‐Kwon Ha, Seung Kyu Min
We present coupled equations of motion for correlated electron-nuclear dynamics for real-space and real-time propagation with a proper electron-nuclear correlation (ENC) from the exact factorization. Since the original ENC term from the exact factorization is non-Hermitian, the numerical instability arises as we …
kr
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Accès ouvert
2021
article
OpenAlex
In Seong Lee, Jong‐Kwon Ha, Daeho Han, Tae In Kim et autres
Theoretical/computational description of excited state molecular dynamics is nowadays a crucial tool for understanding light-matter interactions in many materials. Here we present an open-source Python-based nonadiabatic molecular dynamics program package, namely PyUNIxMD, to deal with mixed quantum-classical dynamics for correlated electron-nuclear propagation. …
kr
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2021
article
OpenAlex
Iloh Son, Yujin Lee, Jinsu Baek, Mi-Ran Park et autres
Despite widespread interest in the amphiphilic polymeric micelles for drug delivery systems, it is highly desirable to achieve high loading capacity and high efficiency to reduce the side effects of therapeutic agents while maximizing their efficacy. Here, we present a novel hydrophobic …
kr
(code pays fourni par la source)