72 citations · 188 across the 9 of their papers we have counts for
9 papers
A Unified Generative Framework for Scalable Chemical Reaction Network Exploration
Zechang Sun, Chenxi Hu, Kailai Lin +6
Chemical reaction networks (CRNs) are crucial for understanding reaction mechanisms and guiding chemical synthesis, yet the computational exploration remains limited by the combina…
Hessian-informed machine learning interatomic potential towards bridging theory and experiments
Bangchen Yin, Jian Ouyang, Zhen Fan +7
Local curvature of potential energy surfaces is critical for predicting certain experimental observables of molecules and materials from first principles, yet it remains far beyond…
Quantum Many-Body Simulations of Catalytic Metal Surfaces
Changsu Cao, Hung Q. Pham, Zhen Guo +5
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-de…
ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale Systems
Zhen Guo, Zigeng Huang, Qiaorui Chen +7
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, Byt…
Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations
Zigeng Huang, Zhen Guo, Changsu Cao +5
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-…
Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
Changsu Cao, Jinzhao Sun, Xiao Yuan +3
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progre…
Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
Weitang Li, Zigeng Huang, Changsu Cao +6
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization.…
Towards a Larger Molecular Simulation on the Quantum Computer: Up to 28 Qubits Systems Accelerated by Point Group Symmetry
Changsu Cao, Jiaqi Hu, Wengang Zhang +7
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome…
Circuit-Depth Reduction of Unitary-Coupled-Cluster Ansatz by Energy Sorting
Yi Fan, Changsu Cao, Xusheng Xu +3
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-s…