97 citations · 519 across the 23 of their papers we have counts for
24 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…
Entanglement structure of the dynamical phases in the sub-Ohmic spin-boson model
Cunxi Gong, Zirui Sheng, Weitang Li
The sub-Ohmic spin-boson model exhibits three distinct dynamical regimes in its spin population dynamics, classified as coherent, incoherent, and pseudo-coherent. Whether these reg…
Automated Unitary Coupled Cluster Circuit Design via Differentiable Quantum Architecture Search
Jianpeng Chen, Zirui Sheng, Cunxi Gong +1
Designing compact and accurate circuits for the variational quantum eigensolver (VQE) is a central challenge in near-term quantum chemistry. Existing adaptive methods such as ADAPT…
TensorCircuit-NG: A Universal, Composable, and Scalable Platform for Quantum Computing and Quantum Simulation
Shi-Xin Zhang, Yu-Qin Chen, Weitang Li +22
We present TensorCircuit-NG, a next-generation quantum software platform designed to bridge the gap between quantum physics, artificial intelligence, and high-performance computing…
Autonomous Quantum Simulation through Large Language Model Agents
Weitang Li, Jiajun Ren, Lixue Cheng +1
We demonstrate that large language model (LLM) agents can autonomously perform tensor network simulations of quantum many-body systems, achieving approximately 90% success rate acr…
A Further Comparison of MPS and TTNS for Nonadiabatic Dynamics of Exciton Dissociation
Weitang Li, Jiajun Ren, Jun Yan
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 theoretical…
Quantum-Classical Hybrid Computation of Electron Transfer in a Cryptochrome Protein via VQE-PDFT and Multiscale Modeling
Yibo Chen, Zirui Sheng, Weitang Li +4
Accurate calculation of strongly correlated electronic systems requires proper treatment of both static and dynamic correlations, which remains challenging for conventional methods…
Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
Jingjing Li, Weitang Li, Xiaoxiao Xiao +4
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for qua…
Quantum Machine Learning of Molecular Energies with Hybrid Quantum-Neural Wavefunction
Weitang Li, Shi-Xin Zhang, Zirui Sheng +3
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavef…
Optimal Tree Tensor Network Operators for Tensor Network Simulations: Applications to Open Quantum Systems
Weitang Li, Jiajun Ren, Hengrui Yang +2
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 mult…
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
Weitang Li, Yufei Ge, Shixin Zhang +2
The variational quantum eigensolver (VQE) framework has been instrumental in advancing near-term quantum algorithms. However, parameter optimization remains a significant bottlenec…
A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
Weitang Li, Zhi Yin, Xiaoran Li +10
Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharma…
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…
Towards chemical accuracy with shallow quantum circuits: A Clifford-based Hamiltonian engineering approach
Jiace Sun, Lixue Cheng, Weitang Li
Achieving chemical accuracy with shallow quantum circuits is a significant challenge in quantum computational chemistry, particularly for near-term quantum devices. In this work, w…
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…
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.…
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…