8 citations · 9 across the 3 of their papers we have counts for
4 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…
Theory of Moment Propagation for Quantum Dynamics in Single-Particle Description
Nicholas Boyer, Christopher Shepard, Ruiyi Zhou +2
We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms o…