Related papers: Enhanced angular overlap model for f-electron non-…
We demonstrate theoretically and experimentally a two-scale architecture able to achieve giant field enhancement by simultaneously exploiting both the Rayleigh anomaly and localized surface plasmon resonance. Metallic oligomers composed of…
Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning. Current methods often overlook essential periodic boundary…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
The electric dipole moment (EDM) of elementary particles, arising from flavor-diagonal $CP$ violation, serves as a powerful probe for new physics beyond the Standard Model and holds the potential to provide novel insights in unraveling the…
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…
The nonclassical modification of plasmon-assisted fluorescence enhancement is theoretically explored by placing two-level dipole emitters at the narrow gaps encountered in canonical plasmonic architectures, namely dimers and trimers of…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
The ultra-long relaxation time of glass transition makes it difficult to construct atomic models of amorphous materials by conventional methods. We propose a novel method for building such atomic models using data assimilation method by…
Thanks to progress in optics in the past two decades, it is possible to create photons carrying well-defined non-zero orbital angular momentum (OAM). Boosting these photons into high-energy range preserving their OAM seems feasible.…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
We study the impact of optical field-enhancement effects on the optoelectronic properties of metal nanoparticle arrays. Applying a focused ion beam lithography in combination with an electron beam deposition technique we can pattern…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion. Through the use of relativistic molecular calculations and…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Accurate wave-optical simulation in electron microscopy is severely constrained by the extreme sampling requirements imposed by short wavelengths and relatively large convergence angles. Conventional implementations of the angular spectrum…
The crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development of luminescence applications and molecular magnets based on…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…
We demonstrate entanglement between the orbital angular momentum (OAM) of two photoelectrons ionized via the strongly correlated process of non-sequential double ionization (NSDI). Due to the quantization of OAM, this entanglement is easily…
We use theory and first-principles calculations to explore mechanisms for control of the translational and point group symmetries of crystals in ultrafast optical experiments. We focus in particular on mechanisms that exploit anharmonic…