1.3k citations · 6.1k across the 60 of their papers we have counts for
60 papers
libNLPBE: An Open-Source Python Package for Solving the Non-Linear Poisson-Boltzmann Equation
Jun-Hyeong Kim, Weitao Yang
Solvent environments surrounding a solute can significantly alter its chemical properties. These changes become more prominent in electrolyte solutions, where mobile ions largely i…
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…
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…