Jiajun Ren
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A Further Comparison of MPS and TTNS for Nonadiabatic Dynamics of Exciton Dissociation Open
Tensor networks, such as matrix product states (MPS) and tree tensor network states (TTNS), are powerful ansätze for simulating quantum dynamics. While both ansätze are theoretically exact in the limit of large bond dimensions, [J. Chem. T…
One-Shot Simulation of Static Disorder in Quantum Dynamics with Equilibrium Initial State via Matrix Product State Sampling Open
Static disorder plays a crucial role in the electronic dynamics and spectroscopy of complex molecular systems. Traditionally, obtaining observables averaged over static disorder requires thousands of realizations via direct sampling of the…
Achieving Lightweight and High Shape Recovery EVA-Based Foams through Supercritical Nitrogen Induced Phase Structure Foaming Open
During the supercritical foaming process, regulation of the foaming behavior is an extremely challenging issue. In this study, polycaprolactone/ethylene vinyl acetate copolymer (PCL/EVA) blends were prepared by mechanical mixing and furthe…
Development of a generalised tool for evaluating success of clinical practice guidelines implementation (A-GIST) Open
Objectives To develop a generalised tool to evaluate the success of implementation of clinical practice guidelines (CPGs). Design and setting Systematic review, group brainstorming discussion and modified Delphi method. Participants A stee…
Multiset Variational Quantum Dynamics Algorithm for Simulating Nonadiabatic Dynamics on Quantum Computers Open
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth pa…
Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics Open
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic/molecular level are critical for the practical understanding and rational design of many important processes in real large/complex systems, where the quantum dyn…
Effect of excitonic coupling and disorder on nonradiative decay of molecular aggregates: a TD-DMRG study Open
Coherent exciton delocalization significantly impacts nonradiative decay processes in molecular aggregates, as evidenced by recent experimental and theoretical studies. Since delocalization is influenced by excitonic coupling strength, agg…
Excited State Structure and Decay Rates for Aggregates Open
Electronic excited state in molecular aggregate or exciton states continue to attract great attention due to the increasing demands for applications of molecular optoelectronics and sensing technology. The working principle behind the appl…
View article: Protein folding dependence on selenoprotein M contributes to steady cartilage extracellular matrix repressing ferroptosis via PERK/ATF4/CHAC1 axis
Protein folding dependence on selenoprotein M contributes to steady cartilage extracellular matrix repressing ferroptosis via PERK/ATF4/CHAC1 axis Open
Our results confirm the involvement of SELM in ER stress-induced cartilage damage as well as protein folding, pointing to new directions in molecular therapy for degenerative diseases.
Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems Open
Tree tensor network states (TTNS) decompose the system wavefunction to the product of low-rank tensors based on the tree topology, serving as the foundation of the multi-layer multi-configuration time-dependent Hartree method. In this work…
View article: π‐Bridge mediated coupling between inter‐ and intra‐molecular charge transfer in aggregates for highly efficient near‐infrared emission
π‐Bridge mediated coupling between inter‐ and intra‐molecular charge transfer in aggregates for highly efficient near‐infrared emission Open
Intermolecular charge transfer (inter‐CT) is commonly considered to quench luminescence in molecular aggregates, especially for near‐infrared (NIR) emission. Herein, by elaborate comparison of π‐bridge effects in donor/acceptor (D/A) molec…
Design and Realization of Intelligent Fish Tank System based on STM32 Microcontroller Open
With the improvement of people's living standards, people's pursuit of quality of life is also increasing, enthusiast groups are growing, the demand for environmental control of the fish tank is increasingly refined and intelligent, and th…
Roles of non-local electron-phonon coupling on the electrical conductivity and Seebeck coefficient: a TD-DMRG study Open
Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for rational molecular design for efficient energy conversion mat…
Physics-Constrained Hardware-Efficient Ansatz on Quantum Computers that is Universal, Systematically Improvable, and Size-consistent Open
Variational wavefunction ansätze are at the heart of solving quantum many-body problems in physics and chemistry. Previous designs of hardware-efficient ansatz (HEA) on quantum computers are largely based on heuristics and lack rigorous th…
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling" Open
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling". "Adding 'FIG.5c-20230615.npz' to match the revised manuscript" - Updated 2023.06.15
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling" Open
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling". "Adding 'FIG.5c-20230615.npz' to match the revised manuscript" - Updated 2023.06.15
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling" Open
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling". Upadated 2023-06-09
Prediction of Ultimate Bearing Capacity of Pile Foundation Based on Two Optimization Algorithm Models Open
The determination of the bearing capacity of pile foundations is very important for their design. Due to the high uncertainty of various factors between the pile and the soil, many methods for predicting the ultimate bearing capacity of pi…
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling" Open
Data for "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling"
Efficient quantum simulation of electron-phonon systems by variational basis state encoder Open
Digital quantum simulation of electron-phonon systems requires truncating infinite phonon levels into N basis states and then encoding them with qubit computational basis. Unary encoding and binary encoding are the two most representative …
Heterofission mechanism for pure organic room temperature phosphorescence Open
Room temperature phosphorescence (RTP) from pure organic materials in crystalline or film phase has attracted great attentions recently. More and more experimental evidences pointed out that RTP is originated from isomeric dopant, instead …
Efficient Quantum Simulation of Electron-Phonon Systems by Variational Basis State Encoder Open
Digital quantum simulation of electron-phonon systems requires truncating infinite phonon levels into $N$ basis states and then encoding them with qubit computational basis. Unary encoding and the more compact binary/Gray encoding are the …
Minimizing non-radiative decay in molecular aggregates through optimal control of excitonic coupling Open
The widely known ``Energy Gap Law'' (EGL) predicts a monotonically exponential increase in the non-radiative decay rate (knr) as the energy gap narrows, which hinders the development of near-infrared (NIR) emissive molecular materials. Rec…
Unified definition of exciton coherence length for exciton-phonon coupled molecular aggregates Open
Exciton coherence length (ECL) is an essential concept to characterize the nature of exciton in molecular aggregates for photosynthesis, organic photovoltaics, and light-emitting diodes. ECL has been defined in a number of ways through the…
Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity Open
Using a photonic quantum computer for boson sampling has demonstrated a tremendous advantage over classical supercomputers. It is highly desirable to develop boson sampling algorithms for realistic scientific problems. In this work, we pro…