Xing Gao

Xing Gao
Sun Yat-Sen University | SYSU · School of Materials

PhD

About

26
Publications
2,383
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1,055
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Introduction
I'm working now as a Associate Professor in Sun Yat-sen University focusing on quantum simulation of dynamics in complex systems.

Publications

Publications (26)
Preprint
We derive a hierarchy of matrix product states (HOMPS) method which is numerically exact and efficient for general non-Markovian dynamics in open quantum system. This HOMPS is trying to attack the exponential wall issue in the recently developed hierarchy of pure states (HOPS) scheme with two steps: a. finding an effective time-dependent Schr\"odin...
Article
The generalized quantum master equation (GQME) provides a general and formally exact framework for simulating the reduced dynamics of open quantum systems. The recently introduced modified approach to the GQME (M-GQME) corresponds to a specific implementation of the GQME that is geared toward simulating the dynamics of the electronic reduced densit...
Article
Mapping Hamiltonian methods for simulating electronically nonadiabatic molecular dynamics are based on representing the electronic population and coherence operators in terms of isomorphic mapping operators, which are given in terms of the auxiliary position and momentum operators. Adding a quasiclassical approximation then makes it possible to tre...
Article
In this paper, we compare the ability of different quasi-classical mapping Hamiltonian methods to accurately simulate the absorption spectra of multi-excitonic molecular systems. Two distinctly different approaches for simulating absorption spectra are considered: (1) A perturbative approach, which relies on first-order perturbation theory with res...
Article
We present a new methodology for simulating multidimensional electronic spectra of complex multiexcitonic molecular systems within the framework of quasiclassical mapping Hamiltonian (QC/MH) methods. The methodology is meant to be cost-effective for molecular systems with a large number of nuclear degrees of freedom undergoing nonequilibrium nonadi...
Article
Charge transfer rate constants were calculated for the carotenoid-porphyrin-C60 (CPC60) molecular triad dissolved in explicit tetrahydrofuran. The calculation was based on mapping the all-atom anharmonic Hamiltonian of this system onto the spin-boson Hamiltonian. The mapping was based on discretizing the spectral density from the time correlation f...
Article
In this paper, we investigate the ability of different quasi-classical mapping Hamiltonian methods to simulate the dynamics of electronic transitions through conical intersections. The analysis is carried out within the framework of the linear vibronic coupling (LVC) model. The methods compared are the Ehrenfest method, the symmetrical quasi-classi...
Article
Quasi-classical mapping Hamiltonian methods have recently emerged as a promising approach for simulating electronically nonadiabatic molecular dynamics. The classical-like dynamics of the overall system within these methods makes them computationally feasible and they can be derived based on well-defined semiclassical approximations. However, the e...
Article
Full-text available
A general problem in quantum mechanics is the reconstruction of eigenstate wave functions from measured data. In the case of molecular aggregates, information about excitonic eigenstates is vitally important to understand their optical and transport properties. Here we show that from spatially resolved near field spectra it is possible to reconstru...
Article
The generalized quantum master equation (GQME) provides a powerful framework for simulating electronically nonadiabatic molecular dynamics. Within this framework, the effect of the nuclear degrees of freedom on the time evolution of the electronic reduced density matrix is fully captured by a memory kernel superoperator. In this paper, we consider...
Article
We show that the stochastic, wave-function based quantum state diffusion approach in combination with an adaptive basis is well suited to numerically treat the motion of an excitation in large molecular aggregates in the complicated regime where the transfer-time between molecules is comparable to the decoherence caused by environmental degrees of...
Preprint
Full-text available
A general problem in quantum mechanics is the reconstruction of eigenstate wave functions from measured data. In the case of molecular aggregates, information about excitonic eigenstates is vitally important to understand their optical and transport properties. Here we show that from spatially resolved near field spectra it is possible to reconstru...
Article
Pure light-atoms organic phosphorescent molecules have been under scientific scrutiny because they are inexpensive, flexible, and environment friendly. The development of such materials, however, faces a bottleneck problem of intrinsically small spin-orbit couplings, which can be addressed by seeking a proper balance between intersystem crossing (I...
Article
We present a generalized non-Hermitian equation of motion (nH-EOM) to go beyond standard trajectory surface hopping dynamics. The derivation is based on the Born-Huang expansion of the total wave function and the polar representation of the nuclear factor. The nH-EOM contains two additional terms, a skew symmetry term iΓ with dissipation operator Γ...
Article
Full-text available
A new versatile code based on Python scripts was developed to calculate spin-orbit coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is interfaced to third-party quantum chemistry packages, such as Gaussian 09 and DFTB+. SOCs are evaluated using linear-response (LR) methods based on time-dependent density functional...
Article
Full-text available
Understanding the carrier transport processes and predicting the carrier mobility from first principle in organic electronic materials has been a longstanding challenge. We have applied the nonadiabatic Ehrenfest dynamics coupled with density functional tight binding (DFTB) to investigate the carrier motion in the donor–acceptor type polymer for ph...
Chapter
A uniform vibration correlation function formalism of optical spectra, radiative and nonradiative decay rate constants within the multiple harmonic oscillator models is presented. Coupled with quantum chemistry calculations, the aggregation-induced emission (AIE) phenomena are better understood quantitatively and the structure–property relationship...
Article
Based on the second-order perturbation combining spin–orbit and nonadiabatic couplings, we derived an analytical formula for nonradiative decay rate between the triplet and singlet states by using the thermal vibration correlation function (TVCF) approach. Origin displacement, distortion, and Duschinsky rotation of the potential energy surfaces are...
Article
The diphenyldibenzofulvene (DPDBF) molecule appears in two forms: ring open and ring closed. The former fluoresces weakly in solution, but it becomes strongly emissive in the solid phase, exhibiting an exotic aggregation-induced emission phenomenon. The latter presents a normal aggregation quenching phenomenon, as is expected. We implement nonadiab...
Article
We investigate the excited-state decay processes for the 3-(2-cyano-2- phenylethenyl-Z)-NH-indole (CPEI) in the solid phase through combined quantum mechanics and molecular mechanics (QM/MM) and vibration correlation formalisms for radiative and nonradiative decay rates, coupled with time-dependent density functional theory (TDDFT). By comparing th...
Article
Full-text available
Poly(thienylene vinylene) (PTV) is a low-bandgap polymer but shows poor performance in both light-emitting and photovoltaic applications. Recently a derivative of PTV with carboxylate substitution, poly(3-carboxylated thienylenevinylene) (P3CTV), has been synthesized and was shown to be fluorescent. The photovoltaic power conversion efficiency base...
Article
General formalism of absorption and emission spectra, and of radiative and nonradiative decay rates are derived using a thermal vibration correlation function formalism for the transition between two adiabatic electronic states in polyatomic molecules. Displacements, distortions, and Duschinsky rotation of potential energy surfaces are included wit...

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Project (1)
Archived project
exciton and charge transport