Deping Hu
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View article: Nonadiabatic Dynamics of the Molecular Tully Models with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
Nonadiabatic Dynamics of the Molecular Tully Models with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Open
In this study, we perform on-the-fly nonadiabatic molecular dynamics (NAMD) simulations for three molecular systems (ethylene, DMABN, and fulvene), which are suggested as molecular versions of the Tully models, with the trajectory surface …
View article: Strategically Designed Mitochondria‐Targeting AIEgens for Effective Eradication of Primary and Metastatic Tumors via Synergistic Phototherapy and Induced Immunogenic Cell Death
Strategically Designed Mitochondria‐Targeting AIEgens for Effective Eradication of Primary and Metastatic Tumors via Synergistic Phototherapy and Induced Immunogenic Cell Death Open
In recent years, photoimmunotherapy has emerged as an innovative modality in antitumor therapy, garnering significant research interest due to its integration of the advantages of both phototherapy and immunotherapy. However, despite exten…
View article: Nonadiabatic Dynamics of Intersystem Crossings with the Symmetrical Quasi-Classical Dynamics Method Based on the Meyer--Miller Mapping Hamiltonian
Nonadiabatic Dynamics of Intersystem Crossings with the Symmetrical Quasi-Classical Dynamics Method Based on the Meyer--Miller Mapping Hamiltonian Open
We extended the symmetric quasi-classical (SQC) method based on the Meyer--Miller mapping Hamiltonian (MM) to treat the non-adiabatic dynamics simulation including spin-orbit couplings (SOCs). We studied the photoinduced ultrafast excited …
View article: Trajectory-based Non-adiabatic Simulations of the Polariton Relaxation Dynamics
Trajectory-based Non-adiabatic Simulations of the Polariton Relaxation Dynamics Open
We benchmark the accuracy of various trajectory-based non-adiabatic methods in simulating the polariton relaxation dynamics under the collective coupling regime. The Holstein-Tavis-Cummings (HTC) Hamiltonian is used to describe the hybrid …
View article: Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry
Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry Open
We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully linearized spin-LSC and (ii) the partial…
View article: Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry
Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry Open
We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully linearized spin-LSC and (ii) the partial…
View article: Resonance Enhancement of Vibrational Polariton Chemistry Obtained from the Mixed Quantum-Classical Dynamics Simulations
Resonance Enhancement of Vibrational Polariton Chemistry Obtained from the Mixed Quantum-Classical Dynamics Simulations Open
We applied a variety of mixed quantum-classical (MQC) approaches to simulate the VSC-influenced reaction rate constant. All of these MQC simulations treat the key vibrational levels associated with the reaction coordinate in the quantum su…
View article: Resonance Enhancement of Vibrational Polariton Chemistry Obtained from the Mixed Quantum-Classical Dynamics Simulations
Resonance Enhancement of Vibrational Polariton Chemistry Obtained from the Mixed Quantum-Classical Dynamics Simulations Open
We applied a variety of mixed quantum-classical (MQC) approaches to simulate the VSC-influenced reaction rate constant. All of these MQC simulations treat the key vibrational levels associated with the reaction coordinate in the quantum su…
View article: Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method
Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method Open
Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation of the SF process in the stacked polyacene dimer by combin…
View article: Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models
Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models Open
We present a mixed quantum-classical simulation of polariton dynamics for molecule-cavity hybrid systems. In particular, we treat the coupled electronic-photonic degrees of freedom (DOFs) as the quantum subsystem and the nuclear DOFs as th…
View article: Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models
Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models Open
We present a mixed quantum-classical simulation of po- lariton dynamics for molecule-cavity hybrid systems. In particular, we treat the coupled electronic-photonic de- grees of freedom (DOFs) as the quantum subsystem and the nuclear DOFs a…
View article: Quasi-Diabatic Propagation Scheme for Simulating Polariton Chemistry
Quasi-Diabatic Propagation Scheme for Simulating Polariton Chemistry Open
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are the tensor product states of the adiabatic electronic states …
View article: Nuclear Gradient Expressions for Molecular Cavity Quantum Electrodynamics Simulations using Mixed Quantum-Classical Methods
Nuclear Gradient Expressions for Molecular Cavity Quantum Electrodynamics Simulations using Mixed Quantum-Classical Methods Open
We derive a rigorous nuclear gradient for a molecule-cavity hybrid system using the Quantum Electrodynamics Hamiltonian. We treat the electronic-photonic DOFs as the quantum subsystem, and the nuclei as the classical subsystem. Using the a…
View article: Heavy‐Atom‐Free Room‐Temperature Phosphorescent Rylene Imide for High‐Performing Organic Photovoltaics
Heavy‐Atom‐Free Room‐Temperature Phosphorescent Rylene Imide for High‐Performing Organic Photovoltaics Open
Organic phosphorescence, originating from triplet excitons, has potential for the development of new generation of organic optoelectronic materials. Herein, two heavy‐atom‐free room‐temperature phosphorescent (RTP) electron acceptors with …
View article: Ultrafast Internal Conversion Dynamics Through the on-the-fly Simulation of Transient Absorption Pump-Probe Spectra with Different Electronic Structure Methods
Ultrafast Internal Conversion Dynamics Through the on-the-fly Simulation of Transient Absorption Pump-Probe Spectra with Different Electronic Structure Methods Open
The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three electroni…
View article: Theoretical Insight Into the Ultralong Room-Temperature Phosphorescence of Nonplanar Aromatic Hydrocarbon
Theoretical Insight Into the Ultralong Room-Temperature Phosphorescence of Nonplanar Aromatic Hydrocarbon Open
Purely aromatic hydrocarbon materials with ultralong room-temperature phosphorescence (RTP) were reported recently, but which is universally recognized as unobservable. To reveal the inherent luminescent mechanism, two compounds, i.e., PT …
View article: The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations
The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations Open
The time-resolved polarization-sensitive transient-absorption (TA) pump-probe (PP) spectra are simulated using on-the-fly surface-hopping nonadiabatic dynamics and the doorway-window (DW) representation of nonlinear spectroscopy. A typical…
View article: The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations
The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations Open
The time-resolved polarization-sensitive transient-absorption (TA) pump-probe (PP) spectra are simulated using on-the-fly surface-hopping nonadiabatic dynamics and the doorway-window (DW) representation of nonlinear spectroscopy. A typical…
View article: A Facile Strategy to Achieve Large Triplet Gap Based on Excited-State Aromaticity-tunable Five-memebered Ring
A Facile Strategy to Achieve Large Triplet Gap Based on Excited-State Aromaticity-tunable Five-memebered Ring Open
We have proposed a facile strategy to achieve large triple gap by manipulating the aromaticity and the transition properties of the low-lying excited states, then theoretically designed and experimentally verified a series of donor-bridge-…
View article: A Facile Strategy to Achieve Large Triplet Gap Based on Excited-State Aromaticity-tunable Five-memebered Ring
A Facile Strategy to Achieve Large Triplet Gap Based on Excited-State Aromaticity-tunable Five-memebered Ring Open
We have proposed a facile strategy to achieve large triple gap by manipulating the aromaticity and the transition properties of the low-lying excited states, then theoretically designed and experimentally verified a series of donor-bridge-…
View article: On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections
On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections Open
The on-the-fly version of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (SQC/MM) is implemented to study the nonadiabatic dynamics at conical intersections of polyatomic systems. The current …
View article: Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis
Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis Open
The system-plus-bath model is an important tool to understand nonadiabatic dynamics for large molecular systems. The understanding of the collective motion of a huge number of bath modes is essential to reveal their key roles in the overal…
View article: Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis
Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis Open
The system-plus-bath model is an important tool to understand nonadiabatic dynamics for large molecular systems. The understanding of the collective motion of a huge number of bath modes is essential to reveal their key roles in the overal…
View article: On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections
On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections Open
The ‘on-the-fly’ version of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (SQC/MM) is implemented to study the nonadiabatic dynamics at conical intersections of polyatomic systems. The curren…
View article: On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections
On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections Open
The on-the-fly version of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (SQC/MM) is implemented to study the nonadiabatic dynamics at conical intersections of polyatomic systems. The current …
View article: Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics Open
We propose an “automatic” approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by considering the trajectory similarity and the configuration …
View article: Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation
Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation Open
We discuss a theoretical approach that employs machine learning potential energy surfaces (ML-PESs) in the nonadiabatic dynamics simulation of polyatomic systems by taking 6-aminopyrimidine as a typical example. The Zhu-Nakamura theory is …