39 citations · 100 across the 14 of their papers we have counts for
14 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…
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…
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…
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…
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…
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…
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…
Quantum Neural Network Inspired Hardware Adaptable Ansatz for Efficient Quantum Simulation of Chemical Systems
Xiongzhi Zeng, Yi Fan, Jie Liu +2
The variational quantum eigensolver is a promising way to solve the Schrödinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-d…
QChemistry: A quantum computation platform for quantum chemistry
Yi Fan, Jie Liu, Xiongzhi Zeng +4
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named QChemistry, for de…
Exploring accurate potential energy surfaces via integrating variational quantum eigensovler with machine learning
Yanxian Tao, Xiongzhi Zeng, Yi Fan +3
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure meth…
Understanding High-Temperature Chemical Reactions on Metal Surfaces
Pai Li, Xiongzhi Zeng, Zhenyu Li
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions…
Can High-Temperature Reactions Be Described by a Minimum Energy Path Model? Steric Hindrance Matters
Xiongzhi Zeng, Zongyang Qiu, Pai Li +2
High-temperature reactions widely exist in nature. However, they are difficult to be characterized either experimentally or computationally. The routinely used minimum energy path…
Electron-phonon interaction in Ca2N monolayer: intrinsic mobility of electrene
Xiongzhi Zeng, Songtao Zhao, Zhenyu Li +1
Electron-phonon(e-ph) interaction in Ca2N monolayer, the first electrene material with two-dimensional(2D) electron gas floating in free space, is expected to be very weak and such…