8 citations · 16 across the 6 of their papers we have counts for
7 papers
All-electron RT-TDDFT with Exact Exchange based on Numeric Atom-centered Orbitals for Condensed Matter
Jianhang Xu, Christopher Shepard, Yosuke Kanai
Real-time time-dependent density functional theory (RT-TDDFT) has become a widely used first-principles method for studying excited-state and nonequilibrium electron dynamics. Hybr…
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…
Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
Ruiyi Zhou, Yosuke Kanai
Nonadiabatic Thouless pumping of electrons is studied in the framework of topological Floquet engineering, particularly focused on how changes to chemical moieties can control the…
Robustness of Floquet topological phase at room temperature: a first-principles dynamics study
Ruiyi Zhou, Yosuke Kanai
Nonadiabatic Thouless pumping of electrons is studied within the framework of topological Floquet engineering, particularly focused on how atomic lattice dynamics affect the emerge…
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…
Ion Type Dependence of DNA Electronic Excitation in Water under Proton, alpha-particle, and Carbon Ion Irradiation: A First-Principles Simulation Study
Christopher Shepard, Yosuke Kanai
Understanding how the electronic excitation of DNA changes in response to different high-energy particles is central to advancing ion beam cancer therapy. While protons have been t…