From the 2 of 4 linked papers with an AI index.
4 papers
Wavefunction-based periodic quantum chemistry
Hong-Zhou Ye, Timothy C. Berkelbach
The paper provides a tutorial on performing high‑accuracy quantum chemistry calculations for periodic (solid‑state) systems, covering mean‑field and correlated methods, basis sets,…
Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization
Jincheng Yu, Xiaoyu Zhang, Min-Ye Zhang +3
The authors introduce a material-constrained atomic optimization (MCAO) framework to generate correlation‑consistent Gaussian basis sets for copper solids that avoid linear‑depende…
Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them
Ruiheng Song, Xiliang Gong, Hong-Zhou Ye
The direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related metho…
Ab initio quantum many-body description of superconducting trends in the cuprates
Zhi-Hao Cui, Junjie Yang, Johannes Tölle +9
Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of se…