1 citations · 1 across the 9 of their papers we have counts for
9 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…
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…
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…
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…