From the 1 of 7 linked papers with an AI index.
7 papers
Embedded quantum computing for many-body surface reaction
Dedong Wan, Xiaopeng Li, Yi Fan +3
The paper presents QC-DFET, a quantum‑computing density‑functional embedding framework that maps surface‑reaction active spaces onto compact qubit Hamiltonians and uses measurement…
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…
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…
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 neur…
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…
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…