21 citations · 48 across the 10 of their papers we have counts for
10 papers
Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization
Jincheng Yu, Xiaoyu Zhang, Min-Ye Zhang +3
Correlation-consistent Gaussian basis sets are central to systematic molecular quantum chemistry, but their direct use in periodic solids is often limited by severe linear dependen…
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…
Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
Jiachen Li, Yu Jin, Jincheng Yu +2
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects…
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
Jincheng Yu, Yuncai Mei, Zehua Chen +1
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important i…
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
Jiachen Li, Yu Jin, Jincheng Yu +2
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (N…
Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random Phase Approximation
Jiachen Li, Jincheng Yu, Zehua Chen +1
We developed an efficient active-space particle-particle random phase approximation (ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular systems.…
LibSC: Library for Scaling Correction Methods in Density Functional Theory
Yuncai Mei, Jincheng Yu, Zehua Chen +2
In recent years, a series of scaling correction (SC) methods have been developed in the Yang laboratory to reduce and eliminate the delocalization error, which is an intrinsic and…