3 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…
cond-mat.mtrl-sci2025
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-…