17 citations · 63 across the 14 of their papers we have counts for
4 papers · 1 filter
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…
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +2
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) fo…
All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
Ruiyi Zhou, Yi Yao, Volker Blum +2
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all…
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…