38 citations · 116 across the 8 of their papers we have counts for
9 papers · 1 filter
Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects
Yiwen Wang, Zehua Chen, Xi Xu +1
Nuclear quantum effects can strongly influence excited-state processes involving light nuclei, yet their inclusion in practical molecular dynamics remains challenging. We develop c…
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
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…
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…
Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles
Jiachen Li, Zehua Chen, Weitao Yang
We applied renormalized singles (RS) in the multireference density functional theory (DFT) to calculate accurate energies of ground and excited states. The multireference DFT appro…
Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface
Zehua Chen, Yang Yang
The accurate incorporation of nuclear quantum effects in large-scale molecular dynamics (MD) simulations remains a significant challenge. Recently, we combined constrained nuclear-…
Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation
Jiachen Li, Zehua Chen, Weitao Yang
We combine the renormalized singles (RS) Green's function with the T-Matrix approximation for the single-particle Green's function to compute quasiparticle energies for valence and…
Self-consistent calculation of localized orbital scaling correction for correct electron densities and energy level alignment in density functional theory
Yuncai Mei, Zehua Chen, Weitao Yang
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conv…