From the 1 of 5 linked papers with an AI index.
5 papers
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…
Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear Response
Yichen Fan, Jincheng Yu, Jiayi Du +1
Despite the great success that Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional ap…
Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
Junjie Yang, Ning Zhang, Shunyue Yuan +3
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted i…
LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation
Jincheng Yu, Jiachen Li, Chaoqun Zhang +2
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppR…
Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
Jincheng Yu, Jiachen Li, Tianyu Zhu +1
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore…