31 citations · 47 across the 5 of their papers we have counts for
6 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…
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…
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…
Electronic Excitation Response of DNA to High-energy Proton Radiation in Water
Christopher Shepard, Dillon Yost, Yosuke Kanai
The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific…