1 citations · 1 across the 13 of their papers we have counts for
13 papers
Embedded quantum computing for many-body surface reaction
Dedong Wan, Xiaopeng Li, Yi Fan +3
Predictive simulations of catalytic interfaces require correlated electronic-structure treatments that describe localized chemical transformations while retaining the influence of…
A High-Performance Pauli-Algebra Framework for Large-Scale Quantum Simulations
Xiaopeng Li, Zhijie Sun, Yi Fan +3
Efficient manipulation of Pauli-algebraic objects is a key bottleneck in the classical emulation and benchmarking of quantum algorithms for chemistry and many-body physics. This bo…
A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States
Daran Sun, Bowen Kan, Haoquan Long +13
AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schrödinger equation for complex many-body systems. Among neura…
V2Rho-FNO: Fourier Neural Operator for Electronic Density Prediction
Yingdi Jin, Xinming Qin, Ruichen Liu +3
Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput appl…
Quantum-centric machine learning for molecular dynamics
Yanxian Tao, Lingyun Wan, Xiongzhi Zeng +4
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio met…
Improved time-translationally invariant tensor network influence functional method for Anderson impurity problems
Zhijie Sun, Zhenyu Li, Chu Guo
The Anderson impurity model (AIM) is of fundamental importance in condensed matter physics for studying strongly correlated phenomena. However, accurately simulating its long-time…
Perturbative Variational Quantum Eigensolver via Reduced Density Matrices
Yuhan Zheng, Yibin Guo, Huili Zhang +5
Current noisy intermediate-scale quantum (NISQ) devices remain limited in their ability to perform accurate quantum chemistry simulations due to restricted numbers of high-fidelity…
Circuit-Efficient Qubit-Excitation-based Variational Quantum Eigensolver
Zhijie Sun, Jie Liu, Zhenyu Li +1
The wave function Ansatze are crucial in the context of the Variational Quantum Eigensolver (VQE). In the Noisy Intermediate-Scale Quantum era, the design of low-depth wave functio…
Quantum Equation-of-Motion Method with Single, Double, and Triple Excitations
Yuhan Zheng, Jie Liu, Zhenyu Li +1
The quantum equation-of-motion (qEOM) method with singles and doubles has been suggested to study electronically excited states while it fails to predict the excitation energies do…
Variational-Cartan Quantum Dynamics Simulations of Excitation Dynamics
Linyun Wan, Jie Liu, Zhenyu Li +1
Quantum dynamics simulations (QDSs) are one of the most highly anticipated applications of quantum computing. Quantum circuit depth for implementing Hamiltonian simulation algorith…
Rapidly Achieving Chemical Accuracy with Quantum Computing Enforced Language Model
Honghui Shang, Xiongzhi Zeng, Ming Gong +11
Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on r…
Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz
Xiongzhi Zeng, Huili Zhang, Shizheng Zhang +7
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems wh…
Perturbative variational quantum algorithms for material simulations
Jie Liu, Zhenyu Li, Jinlong Yang
Reducing circuit depth is essential for implementing quantum simulations of electronic structure on near-term quantum devices. In this work, we propose a variational quantum eigens…