8 citations · 8 across the 4 of their papers we have counts for
6 papers
All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis Set
Ruiyi Zhou, Songrui Liu, Jianhang Xu +2
Solving Bethe-Salpeter equation (BSE) for the two-particle Green's function is the most widely used approach for taking into account the particle-hole (exciton) interaction in elec…
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…
Proton Quantum Effects in HS Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method
Jianhang Xu, Aaron M. Schankler, Yosuke Kanai
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure HS, a benchmark hydrogen-rich superconductor with a critical temperatur…
Proton Quantum Effects on Electronic Excitation in Hydrogen-bonded Organic Solid: A First-Principles Green's Function Theory Study
Sampreeti Bhattacharya, Jianhang Xu, Ruiyi Zhou +1
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended…
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…