From the 1 of 6 linked papers with an AI index.
6 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…
Transformer refined quantum sampling for strongly correlated electronic structure
Xiongzhi Zeng, Ming Gong, Bowen Kan +18
Although quantum computing offers a promising solution for strongly correlated system simulation, existing algorithms face significant bottlenecks on current noisy intermediate-sca…
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…
False Positives Raised by Quantum Readout Error Mitigation
Yibin Guo, Yi Fan, Pei Liu +7
Quantum readout error mitigation is essential for noisy intermediate-scale quantum devices to achieve reliable data. The conventional approaches, conflating initialization errors w…
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…
First Principles Reactive Flux Theory for Surface Reactions: Multiple Channels and Recrossing Dynamics
Chen Li, Xiongzhi Zeng, Yongle Li +3
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of…