PubChemQH

Introduction Welcome! This is the dataset used in the ICML'25 paper Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity and ICLR'24 paper Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonian for Scalable Molecular Systems. For more details, please refer to t

Papers using PubChemQH (2)

Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity2025Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems2025