Electron dynamics in extended systems within real-time time-dependent density-functional theory

A Kononov, CW Lee, TP dos Santos, B Robinson… - MRS …, 2022 - Springer
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent
density-functional theory has emerged as a promising first-principles framework to describe …

[HTML][HTML] The charge exchange of slow highly charged ions at surfaces unraveled with freestanding 2D materials

RA Wilhelm - Surface Science Reports, 2022 - Elsevier
The property of a variable charge state makes ions unique to other types of radiation a
material surface can be exposed to. As a consequence of charge exchange between ions …

[HTML][HTML] Electronic density response of warm dense matter

T Dornheim, ZA Moldabekov, K Ramakrishna… - Physics of …, 2023 - pubs.aip.org
Matter at extreme temperatures and pressures—commonly known as warm dense matter
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …

Trajectory sampling and finite-size effects in first-principles stop** power calculations

A Kononov, TW Hentschel, SB Hansen… - npj Computational …, 2023 - nature.com
Real-time time-dependent density functional theory (TDDFT) is presently the most accurate
available method for computing electronic stop** powers from first principles. However …

Exponential improvements in the simulation of lattice gauge theories using near-optimal techniques

ML Rhodes, M Kreshchuk, S Pathak - PRX Quantum, 2024 - APS
We report a first-of-its-kind analysis on post-Trotter simulation of U (1), SU (2), and SU (3)
lattice gauge theories including fermions in arbitrary spatial dimension. We provide explicit …

Electronic stop** of iron for protons and helium ions from first-principles calculations

XD Zhao, F Mao, H Deng - Physical Review A, 2024 - APS
The electronic stop** power and charge state of protons and helium ions irradiating iron
under both channeling and off-channeling geometries are studied by first-principles …

Anomalous stop** and charge transfer in proton-irradiated graphene

A Kononov, A Schleife - Nano letters, 2021 - ACS Publications
We use first-principles calculations to uncover and explain a new type of anomalous low-
velocity stop** effect in proton-irradiated graphene. We attribute a shoulder feature that …

[HTML][HTML] Reproducibility of real-time time-dependent density functional theory calculations of electronic stop** power in warm dense matter

A Kononov, AJ White, KA Nichols, SX Hu… - Physics of …, 2024 - pubs.aip.org
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the
most accurate available method for calculating electronic stop** powers from first …

Improving dynamic collision frequencies: Impacts on dynamic structure factors and stop** powers in warm dense matter

TW Hentschel, A Kononov, A Olmstead, A Cangi… - Physics of …, 2023 - pubs.aip.org
Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on
models of material response properties, both static and dynamic (frequency-dependent) …

Electron cascades and secondary electron emission in graphene under energetic ion irradiation

H Vázquez, A Kononov, A Kyritsakis, N Medvedev… - Physical Review B, 2021 - APS
Highly energetic ions traversing a two-dimensional material such as graphene produce
strong electronic excitations. Electrons excited to energy states above the work function can …