The Ye Group @ UMD

Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them

R. Song, X. Gong, H.-Z. Ye,  arXiv:2508.11051 (2025)

Efficient implementation of the random phase approximation with domain-based local pair natural orbitals

Y. H. Liang, X. Zhang, G. K.-L. Chan, T. C. Berkelbach and H.-Z. Ye,  J. Chem. Theory Comput. 21, 2918 (2025)

Periodic Local Coupled-Cluster Theory for Insulators and Metals

H.-Z. Ye, and T. C. Berkelbach, J. Chem. Theory Comput. 20, 8948 (2024)

Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory

H.-Z. Ye, and T. C. Berkelbach, Faraday Discuss. 254, 628 (2024)

Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals?

Y. H. Liang, H.-Z. Ye, and T. C. Berkelbach, J. Phys. Chem. Lett. 14, 10435 (2023)

Correlation-Consistent Gaussian Basis Sets for Solids Made Simple

H.-Z. Ye, and T. C. Berkelbach, J. Chem. Theory Comput. 18, 1595 (2022)

Fast Periodic Gaussian Density Fitting by Range Separation

H.-Z. Ye, and T. C. Berkelbach, J. Chem. Phys. 154, 131104 (2021)

Bootstrap Embedding for Large Molecular Systems

H.-Z. Ye, H. K. Tran, and T. Van Voorhis, J. Chem. Theory Comput. 16, 5035 (2020)