142 citations · 214 across the 5 of their papers we have counts for
6 papers
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…
Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory
Zhe Liu, Zehua Chen, Yang Yang
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently dev…
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-…
Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory
Xi Xu, Yang Yang
Nuclear quantum effects are important in a variety of chemical and biological processes. The constrained nuclear-electronic orbital density functional theory (cNEO-DFT) has been de…
Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities
Yang Yang, Kurt R. Brorsen, Tanner Culpitt +2
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-…