6 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…
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…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation
Du Jiang, Xuelan Wen, Yixiao Chen +8
We demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schrödinger equation across a broad range of realistic molecules…
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-…