Computational insights into carbon dots: Evolution of structural models and structure–activity relationships
X Zhao, J Wei, T Song, Z Wang, D Yang… - Chemical Engineering …, 2024 - Elsevier
As researchers have gained a deeper insight into the properties of carbon dots (CDs), their
applications gradually spanned from fluorescent probing and bio-imaging to energy storage …
applications gradually spanned from fluorescent probing and bio-imaging to energy storage …
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange-correlation kernels
We present a methodology for the linear-response time-dependent density functional theory
(LR-TDDFT) calculation of the dynamic density response function of warm dense matter in …
(LR-TDDFT) calculation of the dynamic density response function of warm dense matter in …
Ab Initio Path Integral Monte Carlo Simulations of the Uniform Electron Gas on Large Length Scales
The accurate description of non-ideal quantum many-body systems is of prime importance
for a host of applications within physics, quantum chemistry, materials science, and related …
for a host of applications within physics, quantum chemistry, materials science, and related …
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0,
PBE0-1/3, HSE06, HSE03, and B3LYP) within the Kohn–Sham density functional theory for …
PBE0-1/3, HSE06, HSE03, and B3LYP) within the Kohn–Sham density functional theory for …
Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
Linear-response time-dependent density functional theory (LR-TDDFT) simulations of
disordered extended systems require averaging over different snapshots of ion …
disordered extended systems require averaging over different snapshots of ion …
[HTML][HTML] Ab initio density response and local field factor of warm dense hydrogen
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static
density responses and local field factors of hydrogen in the warm dense matter regime, from …
density responses and local field factors of hydrogen in the warm dense matter regime, from …
[HTML][HTML] Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: Structural properties
We present extensive new ab initio path integral Monte Carlo (PIMC) results for a variety of
structural properties of warm dense hydrogen and beryllium. To deal with the fermion sign …
structural properties of warm dense hydrogen and beryllium. To deal with the fermion sign …
X-ray Thomson scattering absolute intensity from the f-sum rule in the imaginary-time domain
We present a formally exact and simulation-free approach for the normalization of X-ray
Thomson scattering (XRTS) spectra based on the f-sum rule of the imaginary-time …
Thomson scattering (XRTS) spectra based on the f-sum rule of the imaginary-time …
Imposing correct jellium response is key to predict the density response by orbital-free DFT
Orbital-free density functional theory constitutes a computationally highly effective tool for
modeling electronic structures of systems ranging from room-temperature materials to warm …
modeling electronic structures of systems ranging from room-temperature materials to warm …
Ultrafast Heating-Induced Suppression of d-Band Dominance in the Electronic Excitation Spectrum of Cuprum
The combination of isochoric heating of solids by free-electron lasers (FELs) and in situ
diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material …
diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material …