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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…