140 citations · 888 across the 21 of their papers we have counts for
22 papers
Can Chemically Inspired Parameter Initialization Mitigate Barren Plateaus in Variational Quantum Eigensolvers?
Zhangyu Yang, Jinzhao Sun, Jianpeng Chen +2
Recent advances in the variational quantum eigensolver (VQE) have strengthened its promise for molecular electronic-structure calculations on near-term noisy intermediate-scale qua…
The Counterintuitive "One-Enhanced, One-Suppressed" Bifurcation Phenomenon of Spin Mobility under Weak Spin-Orbit Coupling in Helices
Hengrui Yang, Yu Xiong, Weitang Li +1
The chiral-induced spin selectivity (CISS) effect poses a longstanding puzzle: how weak spin-orbit coupling (SOC) within a helical molecule produces strong spin polarization. We un…
Layer-Controlled Intermolecular Coupling and Many-Body Effects in C Films
Hai-Lan Luo, Weitang Li, Luca Moreschini +4
Crystalline C is a molecular solid whose electronic properties emerge from the interplay of intermolecular hopping, electron correlations, and electron-vibration coupling. U…
Roles of non-local electron-phonon coupling on the electrical conductivity and Seebeck coefficient: a TD-DMRG study
Yufei Ge, Weitang Li, Jiajun Ren +1
Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for ra…
Quantum Dynamical Approach to Predicting the Optical Pumping Threshold for Lasing in Organic Materials
Bin Zhang, Zhigang Shuai
We present a quantum dynamic study on organic lasing phenomena, which is a challenging issue in organic optoelectronics. Previously, phenomenological method has achieved success in…
TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
Weitang Li, Jonathan Allcock, Lixue Cheng +5
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation o…
Efficient Quantum Simulation of Electron-Phonon Systems by Variational Basis State Encoder
Weitang Li, Jiajun Ren, Sainan Huai +3
Digital quantum simulation of electron-phonon systems requires truncating infinite phonon levels into basis states and then encoding them with qubit computational basis. Unary…
Unified definition of exciton coherence length for exciton-phonon coupled molecular aggregates
Tong Jiang, Jiajun Ren, Zhigang Shuai
Exciton coherence length (ECL) is an essential concept to characterize the nature of exciton in molecular aggregates for photosynthesis, organic photovoltaics, and light-emitting d…
Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity
Yuanheng Wang, Jiajun Ren, Weitang Li +1
Using a photonic quantum computer for boson sampling has been demonstrated a tremendous advantage over classical supercomputers. It is highly desirable to develop boson sampling al…
Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
Weitang Li, Zigeng Huang, Changsu Cao +6
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization.…
Non-Markovian Stochastic Schrödinger Equation: Matrix Product State Approach to the Hierarchy of Pure States
Xing Gao, Jiajun Ren, Alexander Eisfeld +1
We derive a stochastic hierarchy of matrix product states (HOMPS) for non-Markovian dynamics in open quantum system at finite temperature, which is numerically exact and efficient.…
Quantum-Electrodynamical Time-Dependent Density Functional Theory. I. A Gaussian Atomic Basis Implementation
Junjie Yang, Qi Ou, Zheng Pei +4
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensio…
A General Charge Transport Picture for Organic Semiconductors with Nonlocal Electron-Phonon Couplings
Weitang Li, Jiajun Ren, Zhigang Shuai
The nonlocal electron-phonon couplings in organic semiconductors responsible for the fluctuation of intermolecular transfer integrals has been the center of interest recently. Seve…
A General Automatic Method for Optimal Construction of Matrix Product Operators Using Bipartite Graph Theory
Jiajun Ren, Weitang Li, Tong Jiang +1
Constructing matrix product operators (MPO) is at the core of the modern density matrix renormalization group (DMRG) and its time dependent formulation. For DMRG to be conveniently…
Finite Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors
Weitang Li, Jiajun Ren, Zhigang Shuai
A large number of non-adiabatic dynamical studies have been applied to reveal the nature of carrier transport in organic semiconductors with different approximations. We present he…
Numerical Assessment for Accuracy and GPU Acceleration of TD-DMRG Time Evolution Schemes
Weitang Li, Jiajun Ren, Zhigang Shuai
Time dependent density matrix renormalization group (TD-DMRG) has become one of the cutting edge methods of quantum dynamics for complex systems. In this paper, we comparatively st…
General Approach To Compute Phosphorescent OLED Efficiency
Xu Zhang, Denis Jacquemin, Qian Peng +2
Phosphorescent organic light-emitting diodes (PhOLEDs) are widely used in the display industry. In PhOLEDs, cyclometalated Ir(III) complexes are the most widespread triplet emitter…
Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature
Jiajun Ren, Zhigang Shuai, Garnet Kin-Lic Chan
We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spe…
Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
Yuma Nakamura, Tianqi Zhao, Jinyang Xi +3
The intrinsic charge transport of stanene is investigated by using density function theory and density function perturbation theory coupled with Boltzmann transport equations from…
Triplet-Polaron Interaction Induced Upconversion from Triplet to Singlet: a New Way to Obtain Highly Efficient OLEDs
Ablikim Obolda, Qiming Peng, Chuanyou He +5
The triplet harvesting is a main challenge in organic light-emitting devices (OLEDs), due to the radiative decay of triplet is spin-forbidden. Here, we designed and synthesized two…
Critical exponents of the two-layer Ising model
Z. B. Li, Z. Shuai, Q. Wang +2
The symmetric two-layer Ising model (TLIM) is studied by the corner transfer matrix renormalisation group method. The critical points and critical exponents are calculated. It is f…
Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains
Z. Shuai, J. L. Bredas, S. K. Pati +1
The symmetrized density matrix renormalization group approach is applied within the extended Hubbard-Peierls model (with parameters U/t, V/t, and bond alternation δ) to study the o…