Related papers: Simulating electron energy-loss spectroscopy and c…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Two-dimensional dopant layers ($\delta$-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
To include the bound electron effects in particle-in-cell (PIC) simulation, we propose a model in which the response of the dipole components of partially ionized ions to external electromagnetic fields can be included. Instead of treating…
We discuss a search for the electric dipole moment (EDM) of a light beta-radioactive ion using a compact ion trap by adapting the "frozen-spin" method. The measurement will be done on ions stripped of their valence electrons, thereby…
Collective optical excitations, such as localized surface plasmons in metallic nanoparticles and Mie resonances in high-index dielectrics, play a central role in nanoscale light--matter interactions. When such optical modes interact with…
Electron energy-loss spectroscopy (EELS) can measure similar information to X-ray, UV-Vis, and IR spectroscopies but with atomic resolution and increased scattering cross sections. Recent advances in electron monochromators have expanded…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
We have employed the multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid in which the suspended particles can have various sizes and different permittivites. The point-dipole (PD)…
We address the problem of 2D particle density control. The particles are immersed in dielectric fluid and acted upon by manipulating an electric field. The electric field is controlled by an array of electrodes and used to bring the…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Recently, two reports have demonstrated the amazing possibility to probe vibrational excitations from nanoparticles with a spatial resolution much smaller than the corresponding free-space phonon wavelength using electron energy loss…
In this work, the temporal decay of electrons produced by an atmospheric pin-to-pin nanosecond discharge operating in the spark regime was measured via a combination of microwave Rayleigh scattering (MRS) and laser Rayleigh scattering…
Electron energy loss spectroscopy (EELS) is often utilized to characterize localized surface plasmon modes supported by plasmonic antennas. However, the spectral resolution of this technique is only mediocre, and it can be rather difficult…
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better sensitivity to light elements. Currently, data…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…
We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
We present results of the first experiment to probe for the electric dipole moment (EDM) of the electron using an $\Omega$-doublet state in a polar molecule. If the molecule is both massive and has a large molecular-fixed frame dipole…