8 citations · 8 across the 2 of their papers we have counts for
3 papers
Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis
Nicholas J. Boyer, Sharon Hammes-Schiffer
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical s…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation using Real-Time TDDFT
Nicholas J. Boyer, Christopher Shepard, Ruiyi Zhou +2
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing m…